Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610487/Gau-13480.inp" -scrdir="/scratch/webmo-5066/610487/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13481. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.50959 B2 1.34134 B3 1.34185 B4 1.34134 B5 1.5408 B6 1.53845 B7 1.11466 B8 1.11429 B9 1.11441 B10 1.11696 B11 1.10383 B12 1.10378 B13 1.10378 B14 1.10383 B15 1.53845 B16 1.11441 B17 1.11466 B18 1.11429 B19 1.11696 A1 122.2106 A2 121.49374 A3 121.49374 A4 110.29744 A5 111.39056 A6 111.1806 A7 111.42802 A8 111.30048 A9 109.00818 A10 117.6417 A11 119.09441 A12 119.09441 A13 119.76365 A14 108.79387 A15 111.30048 A16 111.1806 A17 111.42802 A18 109.08078 D1 -5.12315 D2 -8.81831 D3 29.5288 D4 82.72578 D5 -179.78153 D6 -59.53171 D7 60.80543 D8 -157.92981 D9 -157.60831 D10 172.46475 D11 172.46475 D12 -177.83903 D13 -92.92625 D14 -177.4024 D15 -57.98935 D16 62.26046 D17 149.22441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 estimate D2E/DX2 ! ! R2 R(1,6) 1.5408 estimate D2E/DX2 ! ! R3 R(1,16) 1.5384 estimate D2E/DX2 ! ! R4 R(1,20) 1.117 estimate D2E/DX2 ! ! R5 R(2,3) 1.3413 estimate D2E/DX2 ! ! R6 R(2,15) 1.1038 estimate D2E/DX2 ! ! R7 R(3,4) 1.3418 estimate D2E/DX2 ! ! R8 R(3,14) 1.1038 estimate D2E/DX2 ! ! R9 R(4,5) 1.3413 estimate D2E/DX2 ! ! R10 R(4,13) 1.1038 estimate D2E/DX2 ! ! R11 R(5,6) 1.5096 estimate D2E/DX2 ! ! R12 R(5,12) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.5384 estimate D2E/DX2 ! ! R14 R(6,11) 1.117 estimate D2E/DX2 ! ! R15 R(7,8) 1.1147 estimate D2E/DX2 ! ! R16 R(7,9) 1.1143 estimate D2E/DX2 ! ! R17 R(7,10) 1.1144 estimate D2E/DX2 ! ! R18 R(16,17) 1.1144 estimate D2E/DX2 ! ! R19 R(16,18) 1.1147 estimate D2E/DX2 ! ! R20 R(16,19) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.2974 estimate D2E/DX2 ! ! A2 A(2,1,16) 108.7939 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.0808 estimate D2E/DX2 ! ! A4 A(6,1,16) 111.3906 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.0082 estimate D2E/DX2 ! ! A6 A(16,1,20) 108.2177 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.2106 estimate D2E/DX2 ! ! A8 A(1,2,15) 117.6417 estimate D2E/DX2 ! ! A9 A(3,2,15) 119.7636 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4937 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.0944 estimate D2E/DX2 ! ! A12 A(4,3,14) 119.3684 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.4937 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.3684 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.0944 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.2106 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7636 estimate D2E/DX2 ! ! A18 A(6,5,12) 117.6417 estimate D2E/DX2 ! ! A19 A(1,6,5) 110.2974 estimate D2E/DX2 ! ! A20 A(1,6,7) 111.3906 estimate D2E/DX2 ! ! A21 A(1,6,11) 109.0082 estimate D2E/DX2 ! ! A22 A(5,6,7) 108.7939 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.0808 estimate D2E/DX2 ! ! A24 A(7,6,11) 108.2177 estimate D2E/DX2 ! ! A25 A(6,7,8) 111.1806 estimate D2E/DX2 ! ! A26 A(6,7,9) 111.428 estimate D2E/DX2 ! ! A27 A(6,7,10) 111.3005 estimate D2E/DX2 ! ! A28 A(8,7,9) 107.7745 estimate D2E/DX2 ! ! A29 A(8,7,10) 107.1813 estimate D2E/DX2 ! ! A30 A(9,7,10) 107.779 estimate D2E/DX2 ! ! A31 A(1,16,17) 111.3005 estimate D2E/DX2 ! ! A32 A(1,16,18) 111.1806 estimate D2E/DX2 ! ! A33 A(1,16,19) 111.428 estimate D2E/DX2 ! ! A34 A(17,16,18) 107.1813 estimate D2E/DX2 ! ! A35 A(17,16,19) 107.779 estimate D2E/DX2 ! ! A36 A(18,16,19) 107.7745 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 29.5288 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -157.6083 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -92.9263 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 79.9366 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 149.2244 estimate D2E/DX2 ! ! D6 D(20,1,2,15) -37.9127 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -38.1903 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 82.7258 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -157.9298 estimate D2E/DX2 ! ! D10 D(16,1,6,5) 82.7258 estimate D2E/DX2 ! ! D11 D(16,1,6,7) -156.3581 estimate D2E/DX2 ! ! D12 D(16,1,6,11) -37.0137 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -157.9298 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -37.0137 estimate D2E/DX2 ! ! D15 D(20,1,6,11) 82.3307 estimate D2E/DX2 ! ! D16 D(2,1,16,17) -177.4024 estimate D2E/DX2 ! ! D17 D(2,1,16,18) -57.9894 estimate D2E/DX2 ! ! D18 D(2,1,16,19) 62.2605 estimate D2E/DX2 ! ! D19 D(6,1,16,17) 60.8054 estimate D2E/DX2 ! ! D20 D(6,1,16,18) -179.7815 estimate D2E/DX2 ! ! D21 D(6,1,16,19) -59.5317 estimate D2E/DX2 ! ! D22 D(20,1,16,17) -59.008 estimate D2E/DX2 ! ! D23 D(20,1,16,18) 60.405 estimate D2E/DX2 ! ! D24 D(20,1,16,19) -179.3452 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -5.1232 estimate D2E/DX2 ! ! D26 D(1,2,3,14) 172.4647 estimate D2E/DX2 ! ! D27 D(15,2,3,4) -177.839 estimate D2E/DX2 ! ! D28 D(15,2,3,14) -0.2511 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -8.8183 estimate D2E/DX2 ! ! D30 D(2,3,4,13) 173.6003 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 173.6003 estimate D2E/DX2 ! ! D32 D(14,3,4,13) -3.9812 estimate D2E/DX2 ! ! D33 D(3,4,5,6) -5.1232 estimate D2E/DX2 ! ! D34 D(3,4,5,12) -177.839 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 172.4647 estimate D2E/DX2 ! ! D36 D(13,4,5,12) -0.2511 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 29.5288 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -92.9263 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 149.2244 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -157.6083 estimate D2E/DX2 ! ! D41 D(12,5,6,7) 79.9366 estimate D2E/DX2 ! ! D42 D(12,5,6,11) -37.9127 estimate D2E/DX2 ! ! D43 D(1,6,7,8) -179.7815 estimate D2E/DX2 ! ! D44 D(1,6,7,9) -59.5317 estimate D2E/DX2 ! ! D45 D(1,6,7,10) 60.8054 estimate D2E/DX2 ! ! D46 D(5,6,7,8) -57.9894 estimate D2E/DX2 ! ! D47 D(5,6,7,9) 62.2605 estimate D2E/DX2 ! ! D48 D(5,6,7,10) -177.4024 estimate D2E/DX2 ! ! D49 D(11,6,7,8) 60.405 estimate D2E/DX2 ! ! D50 D(11,6,7,9) -179.3452 estimate D2E/DX2 ! ! D51 D(11,6,7,10) -59.008 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 117 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509588 3 6 0 1.134897 0.000000 2.224564 4 6 0 2.335455 -0.102173 1.633989 5 6 0 2.452093 -0.382891 0.327552 6 6 0 1.257414 -0.712245 -0.534494 7 6 0 1.069740 -2.239004 -0.559024 8 1 0 1.982650 -2.750879 -0.942485 9 1 0 0.857440 -2.639466 0.458920 10 1 0 0.224333 -2.532332 -1.223226 11 1 0 1.454472 -0.367828 -1.578589 12 1 0 3.454196 -0.495607 -0.121367 13 1 0 3.249428 0.007996 2.242968 14 1 0 1.079334 0.126482 3.319669 15 1 0 -0.970270 0.121492 2.021700 16 6 0 -0.074351 1.454522 -0.495633 17 1 0 -0.123852 1.501138 -1.607970 18 1 0 -0.983051 1.967558 -0.103814 19 1 0 0.814898 2.041609 -0.169722 20 1 0 -0.906938 -0.540120 -0.365134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509588 0.000000 3 C 2.497334 1.341336 0.000000 4 C 2.852141 2.340996 1.341849 0.000000 5 C 2.503329 2.748922 2.340996 1.341336 0.000000 6 C 1.540801 2.503329 2.852141 2.497334 1.509588 7 C 2.543618 3.230579 3.572919 3.313214 2.478321 8 H 3.519448 4.184603 4.279745 3.711918 2.727772 9 H 2.812933 2.967472 3.187674 3.162779 2.766280 10 H 2.821225 3.732466 4.373681 4.304205 3.462358 11 H 2.177781 3.433311 3.834240 3.341760 2.151476 12 H 3.491679 3.851897 3.335890 2.118406 1.103831 13 H 3.948386 3.331169 2.114625 1.103784 2.111245 14 H 3.493016 2.111245 1.103784 2.114625 3.331169 15 H 2.245764 1.103831 2.118406 3.335890 3.851897 16 C 1.538446 2.478321 3.313214 3.572919 3.230579 17 H 2.203253 3.462358 4.304205 4.373681 3.732466 18 H 2.201920 2.727772 3.711918 4.279745 4.184603 19 H 2.204774 2.766280 3.162779 3.187674 2.967472 20 H 1.116955 2.151476 3.341760 3.834240 3.433311 6 7 8 9 10 6 C 0.000000 7 C 1.538446 0.000000 8 H 2.201920 1.114658 0.000000 9 H 2.204774 1.114294 1.800679 0.000000 10 H 2.203253 1.114414 1.793950 1.800532 0.000000 11 H 1.116955 2.165370 2.522406 3.109377 2.514876 12 H 2.245764 2.986069 2.815304 3.417017 3.974211 13 H 3.493016 4.201334 4.400367 3.989171 5.255375 14 H 3.948386 4.543113 5.221220 3.985422 5.332749 15 H 3.491679 4.048916 5.075101 3.661379 4.358830 16 C 2.543618 3.867182 4.702801 4.305827 4.063694 17 H 2.821225 4.063694 4.791646 4.730705 4.066712 18 H 3.519448 4.702801 5.635814 4.992870 4.791646 19 H 2.812933 4.305827 4.992870 4.723289 4.730705 20 H 2.177781 2.613629 3.683817 2.863450 2.446427 11 12 13 14 15 11 H 0.000000 12 H 2.477644 0.000000 13 H 4.238798 2.426031 0.000000 14 H 4.937408 4.227019 2.425413 0.000000 15 H 4.368168 4.954739 4.227019 2.426031 0.000000 16 C 2.613629 4.048916 4.543113 4.201334 2.986069 17 H 2.446427 4.358830 5.332749 5.255375 3.974211 18 H 3.683817 5.075101 5.221220 4.400367 2.815304 19 H 2.863450 3.661379 3.985422 3.989171 3.417017 20 H 2.660530 4.368168 4.937408 4.238798 2.477644 16 17 18 19 20 16 C 0.000000 17 H 1.114414 0.000000 18 H 1.114658 1.793950 0.000000 19 H 1.114294 1.800532 1.800679 0.000000 20 H 2.165370 2.514876 2.522406 3.109377 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259410 -0.725413 -0.801180 2 6 0 0.871870 -1.062538 0.536765 3 6 0 0.457900 -0.490374 1.677133 4 6 0 -0.457900 0.490374 1.677133 5 6 0 -0.871870 1.062538 0.536765 6 6 0 -0.259410 0.725413 -0.801180 7 6 0 0.871870 1.725867 -1.094627 8 1 0 0.493549 2.774349 -1.089911 9 1 0 1.685368 1.654358 -0.336498 10 1 0 1.323742 1.543452 -2.096851 11 1 0 -1.036443 0.833900 -1.596188 12 1 0 -1.600008 1.891384 0.572415 13 1 0 -0.851770 0.863218 2.638483 14 1 0 0.851770 -0.863218 2.638483 15 1 0 1.600008 -1.891384 0.572415 16 6 0 -0.871870 -1.725867 -1.094627 17 1 0 -1.323742 -1.543452 -2.096851 18 1 0 -0.493549 -2.774349 -1.089911 19 1 0 -1.685368 -1.654358 -0.336498 20 1 0 1.036443 -0.833900 -1.596188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3965425 2.3549698 1.6665369 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.0348765794 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.033144066 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19019 -10.18998 -10.17867 -10.17867 -10.17686 Alpha occ. eigenvalues -- -10.17686 -10.17069 -10.16989 -0.85152 -0.77205 Alpha occ. eigenvalues -- -0.74880 -0.69240 -0.63978 -0.58423 -0.58271 Alpha occ. eigenvalues -- -0.50747 -0.45657 -0.44551 -0.43614 -0.42226 Alpha occ. eigenvalues -- -0.39815 -0.38811 -0.37943 -0.36507 -0.34664 Alpha occ. eigenvalues -- -0.33421 -0.31491 -0.31043 -0.30252 -0.19929 Alpha virt. eigenvalues -- -0.02528 0.08306 0.10916 0.11849 0.12536 Alpha virt. eigenvalues -- 0.13225 0.15319 0.16489 0.17077 0.17752 Alpha virt. eigenvalues -- 0.17781 0.17954 0.20092 0.21237 0.23563 Alpha virt. eigenvalues -- 0.25467 0.26836 0.27110 0.29329 0.34561 Alpha virt. eigenvalues -- 0.45907 0.48972 0.50211 0.50856 0.51784 Alpha virt. eigenvalues -- 0.53380 0.54849 0.58943 0.60664 0.62472 Alpha virt. eigenvalues -- 0.62489 0.63319 0.63777 0.65873 0.68430 Alpha virt. eigenvalues -- 0.68901 0.70429 0.75350 0.76488 0.81311 Alpha virt. eigenvalues -- 0.81493 0.82443 0.84714 0.85774 0.86385 Alpha virt. eigenvalues -- 0.86576 0.88833 0.89595 0.90390 0.93201 Alpha virt. eigenvalues -- 0.93445 0.95357 0.96013 0.97109 0.99006 Alpha virt. eigenvalues -- 1.01575 1.02539 1.13947 1.18412 1.20099 Alpha virt. eigenvalues -- 1.22034 1.34360 1.35104 1.41648 1.43724 Alpha virt. eigenvalues -- 1.50653 1.52236 1.53169 1.57713 1.70274 Alpha virt. eigenvalues -- 1.71677 1.74871 1.77359 1.79845 1.86185 Alpha virt. eigenvalues -- 1.87918 1.88534 1.89632 1.94661 1.96030 Alpha virt. eigenvalues -- 1.98713 2.01522 2.03304 2.09927 2.14365 Alpha virt. eigenvalues -- 2.16456 2.16895 2.23470 2.25175 2.25497 Alpha virt. eigenvalues -- 2.30871 2.33668 2.37147 2.41450 2.42023 Alpha virt. eigenvalues -- 2.51296 2.55298 2.61987 2.66132 2.68253 Alpha virt. eigenvalues -- 2.69913 2.73371 2.77253 2.81532 3.00986 Alpha virt. eigenvalues -- 3.27431 4.14813 4.17930 4.19673 4.27867 Alpha virt. eigenvalues -- 4.35688 4.50835 4.50850 4.67897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963108 0.369546 -0.030477 -0.029478 -0.025303 0.368072 2 C 0.369546 5.005009 0.650724 -0.035792 -0.054610 -0.025303 3 C -0.030477 0.650724 4.785101 0.477553 -0.035792 -0.029478 4 C -0.029478 -0.035792 0.477553 4.785101 0.650724 -0.030477 5 C -0.025303 -0.054610 -0.035792 0.650724 5.005009 0.369546 6 C 0.368072 -0.025303 -0.029478 -0.030477 0.369546 4.963108 7 C -0.042981 0.000117 0.000255 -0.006570 -0.053528 0.355645 8 H 0.004741 -0.000136 -0.000003 0.000035 -0.002487 -0.030564 9 H -0.007046 0.005163 0.001984 0.003177 -0.008257 -0.029842 10 H -0.004175 -0.000835 -0.000127 0.000181 0.005832 -0.028535 11 H -0.046899 0.004534 0.000703 0.003862 -0.036865 0.368373 12 H 0.004321 0.000507 0.006111 -0.035515 0.354133 -0.050107 13 H 0.000038 0.007597 -0.052951 0.360487 -0.050146 0.005998 14 H 0.005998 -0.050146 0.360487 -0.052951 0.007597 0.000038 15 H -0.050107 0.354133 -0.035515 0.006111 0.000507 0.004321 16 C 0.355645 -0.053528 -0.006570 0.000255 0.000117 -0.042981 17 H -0.028535 0.005832 0.000181 -0.000127 -0.000835 -0.004175 18 H -0.030564 -0.002487 0.000035 -0.000003 -0.000136 0.004741 19 H -0.029842 -0.008257 0.003177 0.001984 0.005163 -0.007046 20 H 0.368373 -0.036865 0.003862 0.000703 0.004534 -0.046899 7 8 9 10 11 12 1 C -0.042981 0.004741 -0.007046 -0.004175 -0.046899 0.004321 2 C 0.000117 -0.000136 0.005163 -0.000835 0.004534 0.000507 3 C 0.000255 -0.000003 0.001984 -0.000127 0.000703 0.006111 4 C -0.006570 0.000035 0.003177 0.000181 0.003862 -0.035515 5 C -0.053528 -0.002487 -0.008257 0.005832 -0.036865 0.354133 6 C 0.355645 -0.030564 -0.029842 -0.028535 0.368373 -0.050107 7 C 5.137223 0.366371 0.374220 0.356878 -0.045080 0.001007 8 H 0.366371 0.584922 -0.029413 -0.030749 -0.003199 0.002363 9 H 0.374220 -0.029413 0.561769 -0.030932 0.005082 -0.000243 10 H 0.356878 -0.030749 -0.030932 0.594088 -0.002893 -0.000151 11 H -0.045080 -0.003199 0.005082 -0.002893 0.635600 -0.005110 12 H 0.001007 0.002363 -0.000243 -0.000151 -0.005110 0.612616 13 H -0.000144 -0.000014 -0.000061 0.000006 -0.000157 -0.008891 14 H -0.000030 -0.000001 0.000015 -0.000001 0.000015 -0.000226 15 H 0.000002 0.000007 -0.000227 -0.000009 -0.000167 0.000014 16 C 0.005969 -0.000167 0.000132 -0.000253 -0.007743 0.000002 17 H -0.000253 -0.000007 -0.000004 0.000074 0.006227 -0.000009 18 H -0.000167 0.000002 0.000004 -0.000007 0.000097 0.000007 19 H 0.000132 0.000004 -0.000002 -0.000004 -0.000195 -0.000227 20 H -0.007743 0.000097 -0.000195 0.006227 0.000783 -0.000167 13 14 15 16 17 18 1 C 0.000038 0.005998 -0.050107 0.355645 -0.028535 -0.030564 2 C 0.007597 -0.050146 0.354133 -0.053528 0.005832 -0.002487 3 C -0.052951 0.360487 -0.035515 -0.006570 0.000181 0.000035 4 C 0.360487 -0.052951 0.006111 0.000255 -0.000127 -0.000003 5 C -0.050146 0.007597 0.000507 0.000117 -0.000835 -0.000136 6 C 0.005998 0.000038 0.004321 -0.042981 -0.004175 0.004741 7 C -0.000144 -0.000030 0.000002 0.005969 -0.000253 -0.000167 8 H -0.000014 -0.000001 0.000007 -0.000167 -0.000007 0.000002 9 H -0.000061 0.000015 -0.000227 0.000132 -0.000004 0.000004 10 H 0.000006 -0.000001 -0.000009 -0.000253 0.000074 -0.000007 11 H -0.000157 0.000015 -0.000167 -0.007743 0.006227 0.000097 12 H -0.008891 -0.000226 0.000014 0.000002 -0.000009 0.000007 13 H 0.627751 -0.008652 -0.000226 -0.000030 -0.000001 -0.000001 14 H -0.008652 0.627751 -0.008891 -0.000144 0.000006 -0.000014 15 H -0.000226 -0.008891 0.612616 0.001007 -0.000151 0.002363 16 C -0.000030 -0.000144 0.001007 5.137223 0.356878 0.366371 17 H -0.000001 0.000006 -0.000151 0.356878 0.594088 -0.030749 18 H -0.000001 -0.000014 0.002363 0.366371 -0.030749 0.584922 19 H 0.000015 -0.000061 -0.000243 0.374220 -0.030932 -0.029413 20 H 0.000015 -0.000157 -0.005110 -0.045080 -0.002893 -0.003199 19 20 1 C -0.029842 0.368373 2 C -0.008257 -0.036865 3 C 0.003177 0.003862 4 C 0.001984 0.000703 5 C 0.005163 0.004534 6 C -0.007046 -0.046899 7 C 0.000132 -0.007743 8 H 0.000004 0.000097 9 H -0.000002 -0.000195 10 H -0.000004 0.006227 11 H -0.000195 0.000783 12 H -0.000227 -0.000167 13 H 0.000015 0.000015 14 H -0.000061 -0.000157 15 H -0.000243 -0.005110 16 C 0.374220 -0.045080 17 H -0.030932 -0.002893 18 H -0.029413 -0.003199 19 H 0.561769 0.005082 20 H 0.005082 0.635600 Mulliken charges: 1 1 C -0.114438 2 C -0.135203 3 C -0.099259 4 C -0.099259 5 C -0.135203 6 C -0.114438 7 C -0.441322 8 H 0.138196 9 H 0.154676 10 H 0.135386 11 H 0.123033 12 H 0.119565 13 H 0.119366 14 H 0.119366 15 H 0.119565 16 C -0.441322 17 H 0.135386 18 H 0.138196 19 H 0.154676 20 H 0.123033 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008595 2 C -0.015638 3 C 0.020107 4 C 0.020107 5 C -0.015638 6 C 0.008595 7 C -0.013064 16 C -0.013064 Electronic spatial extent (au): = 911.8938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2488 Tot= 0.2488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4747 YY= -49.8132 ZZ= -48.0123 XY= -2.0842 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0413 YY= -0.3798 ZZ= 1.4211 XY= -2.0842 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 6.0355 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6121 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.4852 XYZ= -1.1513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.4395 YYYY= -515.0498 ZZZZ= -470.2190 XXXY= -18.2586 XXXZ= 0.0000 YYYX= -25.4994 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -124.2051 XXZZ= -123.1558 YYZZ= -172.3922 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -9.4532 N-N= 3.730348765794D+02 E-N=-1.467481387105D+03 KE= 3.090282102530D+02 Symmetry A KE= 1.573419530392D+02 Symmetry B KE= 1.516862572138D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006754340 -0.002140668 -0.002027496 2 6 -0.024814223 0.003832965 0.006467691 3 6 -0.085288385 0.010091293 0.058216265 4 6 0.098468888 -0.006457632 -0.032050793 5 6 0.020461679 -0.005032894 -0.015108210 6 6 0.002221882 0.000891140 -0.006970181 7 6 0.000766872 -0.015916437 -0.002950860 8 1 -0.008969954 0.004979168 0.004525190 9 1 0.002556536 0.005092062 -0.010337907 10 1 0.007219040 0.003630228 0.006089465 11 1 -0.003082430 -0.003537434 0.009577056 12 1 -0.009129492 0.000797024 0.003249074 13 1 -0.006633713 0.000812084 -0.006303282 14 1 -0.000909973 -0.002891761 -0.008672177 15 1 0.008148876 -0.001067365 -0.005195758 16 6 -0.004545708 0.014874671 -0.004550753 17 1 0.000876998 -0.001398276 0.009982504 18 1 0.009522478 -0.004826846 -0.003428339 19 1 -0.009159088 -0.006912284 -0.002769247 20 1 0.009044058 0.005180963 0.002257757 ------------------------------------------------------------------- Cartesian Forces: Max 0.098468888 RMS 0.020342403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100795859 RMS 0.010932030 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00257 0.00566 0.01355 0.01529 Eigenvalues --- 0.01595 0.02646 0.02862 0.02865 0.04209 Eigenvalues --- 0.04349 0.04584 0.05368 0.05368 0.05391 Eigenvalues --- 0.05421 0.05421 0.05626 0.06321 0.12430 Eigenvalues --- 0.15135 0.15896 0.15986 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.17139 0.19926 0.22001 0.27275 Eigenvalues --- 0.28657 0.28657 0.30121 0.30805 0.31875 Eigenvalues --- 0.31875 0.32112 0.32112 0.32137 0.32137 Eigenvalues --- 0.32150 0.32150 0.33262 0.33262 0.33267 Eigenvalues --- 0.33267 0.52370 0.53558 0.56831 RFO step: Lambda=-2.56117024D-02 EMin= 2.57385872D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02907954 RMS(Int)= 0.00029795 Iteration 2 RMS(Cart)= 0.00035966 RMS(Int)= 0.00009244 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009244 ClnCor: largest displacement from symmetrization is 5.16D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85271 0.00675 0.00000 0.00991 0.00991 2.86262 R2 2.91169 0.01567 0.00000 0.03165 0.03169 2.94338 R3 2.90724 0.00205 0.00000 0.00657 0.00657 2.91381 R4 2.11074 -0.01059 0.00000 -0.03074 -0.03074 2.07999 R5 2.53476 0.00627 0.00000 0.01661 0.01660 2.55136 R6 2.08594 -0.00969 0.00000 -0.02705 -0.02705 2.05889 R7 2.53573 0.10080 0.00000 0.18183 0.18182 2.71754 R8 2.08585 -0.00889 0.00000 -0.02481 -0.02481 2.06104 R9 2.53476 0.00627 0.00000 0.01661 0.01660 2.55136 R10 2.08585 -0.00889 0.00000 -0.02481 -0.02481 2.06104 R11 2.85271 0.00675 0.00000 0.00991 0.00991 2.86262 R12 2.08594 -0.00969 0.00000 -0.02705 -0.02705 2.05889 R13 2.90724 0.00205 0.00000 0.00657 0.00657 2.91381 R14 2.11074 -0.01059 0.00000 -0.03074 -0.03074 2.07999 R15 2.10640 -0.01119 0.00000 -0.03227 -0.03227 2.07412 R16 2.10571 -0.01176 0.00000 -0.03388 -0.03388 2.07183 R17 2.10594 -0.01006 0.00000 -0.02900 -0.02900 2.07694 R18 2.10594 -0.01006 0.00000 -0.02900 -0.02900 2.07694 R19 2.10640 -0.01119 0.00000 -0.03227 -0.03227 2.07412 R20 2.10571 -0.01176 0.00000 -0.03388 -0.03388 2.07183 A1 1.92505 0.01022 0.00000 0.02609 0.02615 1.95120 A2 1.89881 -0.00167 0.00000 -0.00053 -0.00102 1.89779 A3 1.90382 -0.00436 0.00000 -0.00623 -0.00611 1.89771 A4 1.94413 -0.00354 0.00000 0.00857 0.00836 1.95249 A5 1.90255 -0.00246 0.00000 -0.01620 -0.01619 1.88636 A6 1.88876 0.00160 0.00000 -0.01270 -0.01268 1.87607 A7 2.13298 -0.00173 0.00000 -0.02368 -0.02371 2.10927 A8 2.05323 0.00002 0.00000 0.00789 0.00788 2.06111 A9 2.09027 0.00190 0.00000 0.01688 0.01687 2.10714 A10 2.12047 -0.00775 0.00000 -0.00377 -0.00379 2.11668 A11 2.07859 0.00259 0.00000 -0.00510 -0.00512 2.07347 A12 2.08337 0.00522 0.00000 0.00926 0.00924 2.09262 A13 2.12047 -0.00775 0.00000 -0.00377 -0.00379 2.11668 A14 2.08337 0.00522 0.00000 0.00926 0.00924 2.09262 A15 2.07859 0.00259 0.00000 -0.00510 -0.00512 2.07347 A16 2.13298 -0.00173 0.00000 -0.02368 -0.02371 2.10927 A17 2.09027 0.00190 0.00000 0.01688 0.01687 2.10714 A18 2.05323 0.00002 0.00000 0.00789 0.00788 2.06111 A19 1.92505 0.01022 0.00000 0.02609 0.02615 1.95120 A20 1.94413 -0.00354 0.00000 0.00857 0.00836 1.95249 A21 1.90255 -0.00246 0.00000 -0.01620 -0.01619 1.88636 A22 1.89881 -0.00167 0.00000 -0.00053 -0.00102 1.89779 A23 1.90382 -0.00436 0.00000 -0.00623 -0.00611 1.89771 A24 1.88876 0.00160 0.00000 -0.01270 -0.01268 1.87607 A25 1.94047 0.00075 0.00000 0.00497 0.00498 1.94544 A26 1.94479 -0.00140 0.00000 -0.00908 -0.00910 1.93568 A27 1.94256 -0.00115 0.00000 -0.00560 -0.00562 1.93694 A28 1.88102 0.00015 0.00000 -0.00027 -0.00027 1.88075 A29 1.87067 0.00073 0.00000 0.00682 0.00682 1.87749 A30 1.88110 0.00105 0.00000 0.00388 0.00384 1.88493 A31 1.94256 -0.00115 0.00000 -0.00560 -0.00562 1.93694 A32 1.94047 0.00075 0.00000 0.00497 0.00498 1.94544 A33 1.94479 -0.00140 0.00000 -0.00908 -0.00910 1.93568 A34 1.87067 0.00073 0.00000 0.00682 0.00682 1.87749 A35 1.88110 0.00105 0.00000 0.00388 0.00384 1.88493 A36 1.88102 0.00015 0.00000 -0.00027 -0.00027 1.88075 D1 0.51537 -0.00229 0.00000 -0.00219 -0.00204 0.51333 D2 -2.75078 -0.00038 0.00000 0.00916 0.00919 -2.74159 D3 -1.62187 -0.00331 0.00000 -0.02915 -0.02907 -1.65094 D4 1.39516 -0.00141 0.00000 -0.01780 -0.01784 1.37731 D5 2.60446 -0.00180 0.00000 -0.01007 -0.00992 2.59454 D6 -0.66170 0.00010 0.00000 0.00128 0.00131 -0.66039 D7 -0.66655 -0.00446 0.00000 -0.02272 -0.02279 -0.68934 D8 1.44384 -0.00201 0.00000 0.00001 0.00007 1.44390 D9 -2.75640 -0.00380 0.00000 -0.02085 -0.02084 -2.77724 D10 1.44384 -0.00201 0.00000 0.00001 0.00007 1.44390 D11 -2.72896 0.00045 0.00000 0.02274 0.02292 -2.70604 D12 -0.64601 -0.00134 0.00000 0.00188 0.00201 -0.64400 D13 -2.75640 -0.00380 0.00000 -0.02085 -0.02084 -2.77724 D14 -0.64601 -0.00134 0.00000 0.00188 0.00201 -0.64400 D15 1.43694 -0.00313 0.00000 -0.01898 -0.01889 1.41805 D16 -3.09626 0.00453 0.00000 0.01352 0.01352 -3.08274 D17 -1.01211 0.00519 0.00000 0.02171 0.02170 -0.99040 D18 1.08665 0.00494 0.00000 0.01859 0.01857 1.10522 D19 1.06125 -0.00486 0.00000 -0.02430 -0.02432 1.03694 D20 -3.13778 -0.00420 0.00000 -0.01611 -0.01613 3.12927 D21 -1.03902 -0.00445 0.00000 -0.01923 -0.01927 -1.05829 D22 -1.02988 -0.00070 0.00000 -0.00139 -0.00134 -1.03123 D23 1.05427 -0.00005 0.00000 0.00681 0.00684 1.06111 D24 -3.13016 -0.00030 0.00000 0.00369 0.00371 -3.12646 D25 -0.08942 0.00023 0.00000 0.00556 0.00554 -0.08388 D26 3.01008 0.00184 0.00000 0.01651 0.01638 3.02646 D27 -3.10388 -0.00158 0.00000 -0.00533 -0.00527 -3.10914 D28 -0.00438 0.00003 0.00000 0.00563 0.00558 0.00120 D29 -0.15391 0.00157 0.00000 -0.00542 -0.00555 -0.15946 D30 3.02990 0.00002 0.00000 -0.01607 -0.01617 3.01373 D31 3.02990 0.00002 0.00000 -0.01607 -0.01617 3.01373 D32 -0.06948 -0.00154 0.00000 -0.02672 -0.02679 -0.09628 D33 -0.08942 0.00023 0.00000 0.00556 0.00554 -0.08388 D34 -3.10388 -0.00158 0.00000 -0.00533 -0.00527 -3.10914 D35 3.01008 0.00184 0.00000 0.01651 0.01638 3.02646 D36 -0.00438 0.00003 0.00000 0.00563 0.00558 0.00120 D37 0.51537 -0.00229 0.00000 -0.00219 -0.00204 0.51333 D38 -1.62187 -0.00331 0.00000 -0.02915 -0.02907 -1.65094 D39 2.60446 -0.00180 0.00000 -0.01007 -0.00992 2.59454 D40 -2.75078 -0.00038 0.00000 0.00916 0.00919 -2.74159 D41 1.39516 -0.00141 0.00000 -0.01780 -0.01784 1.37731 D42 -0.66170 0.00010 0.00000 0.00128 0.00131 -0.66039 D43 -3.13778 -0.00420 0.00000 -0.01611 -0.01613 3.12927 D44 -1.03902 -0.00445 0.00000 -0.01923 -0.01927 -1.05829 D45 1.06125 -0.00486 0.00000 -0.02430 -0.02432 1.03694 D46 -1.01211 0.00519 0.00000 0.02171 0.02170 -0.99040 D47 1.08665 0.00494 0.00000 0.01859 0.01857 1.10522 D48 -3.09626 0.00453 0.00000 0.01352 0.01352 -3.08274 D49 1.05427 -0.00005 0.00000 0.00681 0.00684 1.06111 D50 -3.13016 -0.00030 0.00000 0.00369 0.00371 -3.12646 D51 -1.02988 -0.00070 0.00000 -0.00139 -0.00134 -1.03123 Item Value Threshold Converged? Maximum Force 0.100796 0.000450 NO RMS Force 0.010932 0.000300 NO Maximum Displacement 0.091858 0.001800 NO RMS Displacement 0.029051 0.001200 NO Predicted change in Energy=-1.360059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001068 0.009451 0.014052 2 6 0 -0.042333 0.019056 1.528232 3 6 0 1.096350 0.010703 2.253601 4 6 0 2.382791 -0.110453 1.622399 5 6 0 2.494399 -0.401954 0.308854 6 6 0 1.268931 -0.718227 -0.523562 7 6 0 1.079267 -2.247893 -0.564428 8 1 0 1.971683 -2.752960 -0.955812 9 1 0 0.883272 -2.644753 0.438620 10 1 0 0.232879 -2.522353 -1.209605 11 1 0 1.445575 -0.379088 -1.555692 12 1 0 3.473604 -0.521314 -0.153698 13 1 0 3.291697 0.004974 2.214085 14 1 0 1.030725 0.127756 3.335968 15 1 0 -1.010353 0.141499 2.012989 16 6 0 -0.085333 1.463010 -0.493118 17 1 0 -0.117115 1.495372 -1.591251 18 1 0 -0.987231 1.965463 -0.120557 19 1 0 0.782717 2.045146 -0.162024 20 1 0 -0.884705 -0.525184 -0.361556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514832 0.000000 3 C 2.493035 1.350122 0.000000 4 C 2.876414 2.430405 1.438063 0.000000 5 C 2.544181 2.845899 2.430405 1.350122 0.000000 6 C 1.557568 2.544181 2.876414 2.493035 1.514832 7 C 2.567635 3.282723 3.611486 3.324159 2.484494 8 H 3.529145 4.232116 4.324854 3.714703 2.720264 9 H 2.829018 3.023224 3.223508 3.173731 2.764546 10 H 2.821543 3.745698 4.376728 4.296467 3.451996 11 H 2.168330 3.447169 3.845075 3.324274 2.139412 12 H 3.516867 3.934807 3.424831 2.124430 1.089516 13 H 3.958333 3.403873 2.195710 1.090654 2.105037 14 H 3.479844 2.105037 1.090654 2.195710 3.403873 15 H 2.244139 1.089516 2.124430 3.424831 3.934807 16 C 1.541921 2.484494 3.324159 3.611486 3.282723 17 H 2.190646 3.451996 4.296467 4.376728 3.745698 18 H 2.195641 2.720264 3.714703 4.324854 4.232116 19 H 2.187700 2.764546 3.173731 3.223508 3.023224 20 H 1.100686 2.139412 3.324274 3.845075 3.447169 6 7 8 9 10 6 C 0.000000 7 C 1.541921 0.000000 8 H 2.195641 1.097579 0.000000 9 H 2.187700 1.096365 1.772226 0.000000 10 H 2.190646 1.099070 1.772295 1.776130 0.000000 11 H 1.100686 2.146909 2.504379 3.070294 2.486763 12 H 2.244139 2.980373 2.807026 3.401419 3.952391 13 H 3.479844 4.205995 4.404189 3.996729 5.240745 14 H 3.958333 4.567182 5.253884 4.012876 5.321830 15 H 3.516867 4.088861 5.107270 3.718556 4.361977 16 C 2.567635 3.890010 4.713788 4.322043 4.061740 17 H 2.821543 4.061740 4.776524 4.718240 4.050958 18 H 3.529145 4.713788 5.631725 5.006551 4.776524 19 H 2.829018 4.322043 5.006551 4.729275 4.718240 20 H 2.168330 2.620318 3.670841 2.873778 2.440669 11 12 13 14 15 11 H 0.000000 12 H 2.469558 0.000000 13 H 4.215078 2.432379 0.000000 14 H 4.935314 4.308912 2.526992 0.000000 15 H 4.363264 5.023916 4.308912 2.432379 0.000000 16 C 2.620318 4.088861 4.567182 4.205995 2.980373 17 H 2.440669 4.361977 5.321830 5.240745 3.952391 18 H 3.670841 5.107270 5.253884 4.404189 2.807026 19 H 2.873778 3.718556 4.012876 3.996729 3.401419 20 H 2.622500 4.363264 4.935314 4.215078 2.469558 16 17 18 19 20 16 C 0.000000 17 H 1.099070 0.000000 18 H 1.097579 1.772295 0.000000 19 H 1.096365 1.776130 1.772226 0.000000 20 H 2.146909 2.486763 2.504379 3.070294 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718990 -0.299263 -0.790798 2 6 0 1.420884 -0.076635 0.533021 3 6 0 0.718990 0.007728 1.683263 4 6 0 -0.718990 -0.007728 1.683263 5 6 0 -1.420884 0.076635 0.533021 6 6 0 -0.718990 0.299263 -0.790798 7 6 0 -0.712368 1.809855 -1.099969 8 1 0 -1.729522 2.222125 -1.110588 9 1 0 -0.136098 2.360718 -0.347321 10 1 0 -0.263633 2.008249 -2.083448 11 1 0 -1.296150 -0.198426 -1.584965 12 1 0 -2.510183 0.094409 0.545548 13 1 0 -1.262115 -0.059066 2.627671 14 1 0 1.262115 0.059066 2.627671 15 1 0 2.510183 -0.094409 0.545548 16 6 0 0.712368 -1.809855 -1.099969 17 1 0 0.263633 -2.008249 -2.083448 18 1 0 1.729522 -2.222125 -1.110588 19 1 0 0.136098 -2.360718 -0.347321 20 1 0 1.296150 0.198426 -1.584965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3775007 2.2839263 1.6393313 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.1364272973 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.913511 0.000000 0.000000 -0.406813 Ang= -48.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.046669034 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519631 -0.000904550 0.000214665 2 6 0.005484000 0.000868634 0.000895840 3 6 -0.021452131 0.002146208 0.007665852 4 6 0.019202736 -0.002766331 -0.012131272 5 6 -0.002493354 -0.000044159 0.005041086 6 6 -0.000242006 0.000981087 0.000336467 7 6 -0.001113062 -0.003084675 -0.001285836 8 1 -0.000323574 0.000972457 0.000509710 9 1 0.000251103 0.000663426 -0.000339877 10 1 0.000482035 0.000696295 0.000414162 11 1 -0.001402333 0.000180954 0.000636943 12 1 -0.000865975 0.000090172 0.000526709 13 1 -0.002769727 0.001701497 0.000973521 14 1 0.002623002 -0.001741947 -0.001264794 15 1 0.000947496 -0.000067698 -0.000364878 16 6 -0.000687282 0.002588348 -0.002288143 17 1 0.000114421 -0.000531862 0.000769900 18 1 0.000704837 -0.000867349 0.000247160 19 1 -0.000347064 -0.000689881 0.000149379 20 1 0.001367247 -0.000190627 -0.000706593 ------------------------------------------------------------------- Cartesian Forces: Max 0.021452131 RMS 0.004421579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014416738 RMS 0.001779080 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-1.36D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4688D-01 Trust test= 9.94D-01 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00257 0.00555 0.01340 0.01535 Eigenvalues --- 0.01595 0.02632 0.02855 0.02864 0.03990 Eigenvalues --- 0.04418 0.04643 0.05271 0.05407 0.05407 Eigenvalues --- 0.05450 0.05452 0.05664 0.06272 0.13067 Eigenvalues --- 0.15198 0.15899 0.15947 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16105 0.17539 0.20253 0.22000 0.27354 Eigenvalues --- 0.28630 0.28657 0.30237 0.30776 0.31875 Eigenvalues --- 0.31907 0.32112 0.32115 0.32135 0.32137 Eigenvalues --- 0.32150 0.32415 0.33116 0.33262 0.33267 Eigenvalues --- 0.33295 0.48213 0.53724 0.56512 RFO step: Lambda=-1.03402680D-03 EMin= 2.57383887D-03 Quartic linear search produced a step of 0.15719. Iteration 1 RMS(Cart)= 0.01944222 RMS(Int)= 0.00018089 Iteration 2 RMS(Cart)= 0.00026615 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005129 ClnCor: largest displacement from symmetrization is 1.20D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 0.00055 0.00156 0.00005 0.00163 2.86425 R2 2.94338 -0.00228 0.00498 -0.01470 -0.00968 2.93370 R3 2.91381 0.00085 0.00103 0.00277 0.00381 2.91761 R4 2.07999 -0.00077 -0.00483 0.00033 -0.00450 2.07550 R5 2.55136 -0.00498 0.00261 -0.01130 -0.00871 2.54265 R6 2.05889 -0.00101 -0.00425 -0.00075 -0.00500 2.05389 R7 2.71754 0.01442 0.02858 0.01023 0.03876 2.75631 R8 2.06104 -0.00160 -0.00390 -0.00301 -0.00691 2.05412 R9 2.55136 -0.00498 0.00261 -0.01130 -0.00871 2.54265 R10 2.06104 -0.00160 -0.00390 -0.00301 -0.00691 2.05412 R11 2.86262 0.00055 0.00156 0.00005 0.00163 2.86425 R12 2.05889 -0.00101 -0.00425 -0.00075 -0.00500 2.05389 R13 2.91381 0.00085 0.00103 0.00277 0.00381 2.91761 R14 2.07999 -0.00077 -0.00483 0.00033 -0.00450 2.07550 R15 2.07412 -0.00089 -0.00507 0.00007 -0.00501 2.06912 R16 2.07183 -0.00060 -0.00533 0.00129 -0.00404 2.06779 R17 2.07694 -0.00079 -0.00456 0.00010 -0.00445 2.07249 R18 2.07694 -0.00079 -0.00456 0.00010 -0.00445 2.07249 R19 2.07412 -0.00089 -0.00507 0.00007 -0.00501 2.06912 R20 2.07183 -0.00060 -0.00533 0.00129 -0.00404 2.06779 A1 1.95120 0.00041 0.00411 0.00021 0.00426 1.95546 A2 1.89779 0.00024 -0.00016 0.00953 0.00932 1.90710 A3 1.89771 0.00018 -0.00096 0.00748 0.00653 1.90424 A4 1.95249 -0.00014 0.00131 0.00146 0.00264 1.95513 A5 1.88636 -0.00074 -0.00255 -0.01489 -0.01742 1.86894 A6 1.87607 0.00004 -0.00199 -0.00393 -0.00598 1.87009 A7 2.10927 0.00155 -0.00373 0.00991 0.00612 2.11539 A8 2.06111 -0.00064 0.00124 -0.00270 -0.00156 2.05955 A9 2.10714 -0.00088 0.00265 -0.00492 -0.00237 2.10477 A10 2.11668 -0.00200 -0.00060 -0.00626 -0.00692 2.10976 A11 2.07347 0.00370 -0.00081 0.02313 0.02234 2.09580 A12 2.09262 -0.00169 0.00145 -0.01662 -0.01517 2.07745 A13 2.11668 -0.00200 -0.00060 -0.00626 -0.00692 2.10976 A14 2.09262 -0.00169 0.00145 -0.01662 -0.01517 2.07745 A15 2.07347 0.00370 -0.00081 0.02313 0.02234 2.09580 A16 2.10927 0.00155 -0.00373 0.00991 0.00612 2.11539 A17 2.10714 -0.00088 0.00265 -0.00492 -0.00237 2.10477 A18 2.06111 -0.00064 0.00124 -0.00270 -0.00156 2.05955 A19 1.95120 0.00041 0.00411 0.00021 0.00426 1.95546 A20 1.95249 -0.00014 0.00131 0.00146 0.00264 1.95513 A21 1.88636 -0.00074 -0.00255 -0.01489 -0.01742 1.86894 A22 1.89779 0.00024 -0.00016 0.00953 0.00932 1.90710 A23 1.89771 0.00018 -0.00096 0.00748 0.00653 1.90424 A24 1.87607 0.00004 -0.00199 -0.00393 -0.00598 1.87009 A25 1.94544 -0.00073 0.00078 -0.00579 -0.00502 1.94043 A26 1.93568 -0.00049 -0.00143 -0.00367 -0.00511 1.93057 A27 1.93694 -0.00041 -0.00088 -0.00155 -0.00244 1.93450 A28 1.88075 0.00050 -0.00004 0.00176 0.00170 1.88245 A29 1.87749 0.00070 0.00107 0.00609 0.00717 1.88466 A30 1.88493 0.00053 0.00060 0.00380 0.00439 1.88932 A31 1.93694 -0.00041 -0.00088 -0.00155 -0.00244 1.93450 A32 1.94544 -0.00073 0.00078 -0.00579 -0.00502 1.94043 A33 1.93568 -0.00049 -0.00143 -0.00367 -0.00511 1.93057 A34 1.87749 0.00070 0.00107 0.00609 0.00717 1.88466 A35 1.88493 0.00053 0.00060 0.00380 0.00439 1.88932 A36 1.88075 0.00050 -0.00004 0.00176 0.00170 1.88245 D1 0.51333 0.00012 -0.00032 -0.01504 -0.01539 0.49795 D2 -2.74159 0.00039 0.00144 0.00746 0.00894 -2.73265 D3 -1.65094 -0.00015 -0.00457 -0.02382 -0.02845 -1.67940 D4 1.37731 0.00012 -0.00280 -0.00132 -0.00412 1.37319 D5 2.59454 -0.00043 -0.00156 -0.02851 -0.03014 2.56439 D6 -0.66039 -0.00016 0.00021 -0.00601 -0.00581 -0.66620 D7 -0.68934 -0.00031 -0.00358 0.01528 0.01157 -0.67778 D8 1.44390 0.00020 0.00001 0.02887 0.02882 1.47272 D9 -2.77724 -0.00030 -0.00328 0.01553 0.01220 -2.76504 D10 1.44390 0.00020 0.00001 0.02887 0.02882 1.47272 D11 -2.70604 0.00070 0.00360 0.04247 0.04607 -2.65997 D12 -0.64400 0.00021 0.00032 0.02912 0.02945 -0.61454 D13 -2.77724 -0.00030 -0.00328 0.01553 0.01220 -2.76504 D14 -0.64400 0.00021 0.00032 0.02912 0.02945 -0.61454 D15 1.41805 -0.00029 -0.00297 0.01578 0.01284 1.43089 D16 -3.08274 0.00008 0.00213 0.00612 0.00827 -3.07447 D17 -0.99040 0.00021 0.00341 0.00891 0.01234 -0.97806 D18 1.10522 0.00001 0.00292 0.00480 0.00774 1.11296 D19 1.03694 -0.00052 -0.00382 -0.00193 -0.00576 1.03118 D20 3.12927 -0.00039 -0.00254 0.00087 -0.00168 3.12759 D21 -1.05829 -0.00058 -0.00303 -0.00325 -0.00629 -1.06458 D22 -1.03123 0.00044 -0.00021 0.01789 0.01767 -1.01356 D23 1.06111 0.00057 0.00108 0.02069 0.02174 1.08285 D24 -3.12646 0.00038 0.00058 0.01657 0.01714 -3.10932 D25 -0.08388 0.00039 0.00087 0.02044 0.02130 -0.06258 D26 3.02646 0.00055 0.00258 0.02954 0.03226 3.05872 D27 -3.10914 0.00009 -0.00083 -0.00284 -0.00373 -3.11287 D28 0.00120 0.00025 0.00088 0.00626 0.00723 0.00842 D29 -0.15946 -0.00050 -0.00087 -0.02243 -0.02330 -0.18276 D30 3.01373 -0.00075 -0.00254 -0.03234 -0.03480 2.97892 D31 3.01373 -0.00075 -0.00254 -0.03234 -0.03480 2.97892 D32 -0.09628 -0.00101 -0.00421 -0.04224 -0.04630 -0.14258 D33 -0.08388 0.00039 0.00087 0.02044 0.02130 -0.06258 D34 -3.10914 0.00009 -0.00083 -0.00284 -0.00373 -3.11287 D35 3.02646 0.00055 0.00258 0.02954 0.03226 3.05872 D36 0.00120 0.00025 0.00088 0.00626 0.00723 0.00842 D37 0.51333 0.00012 -0.00032 -0.01504 -0.01539 0.49795 D38 -1.65094 -0.00015 -0.00457 -0.02382 -0.02845 -1.67940 D39 2.59454 -0.00043 -0.00156 -0.02851 -0.03014 2.56439 D40 -2.74159 0.00039 0.00144 0.00746 0.00894 -2.73265 D41 1.37731 0.00012 -0.00280 -0.00132 -0.00412 1.37319 D42 -0.66039 -0.00016 0.00021 -0.00601 -0.00581 -0.66620 D43 3.12927 -0.00039 -0.00254 0.00087 -0.00168 3.12759 D44 -1.05829 -0.00058 -0.00303 -0.00325 -0.00629 -1.06458 D45 1.03694 -0.00052 -0.00382 -0.00193 -0.00576 1.03118 D46 -0.99040 0.00021 0.00341 0.00891 0.01234 -0.97806 D47 1.10522 0.00001 0.00292 0.00480 0.00774 1.11296 D48 -3.08274 0.00008 0.00213 0.00612 0.00827 -3.07447 D49 1.06111 0.00057 0.00108 0.02069 0.02174 1.08285 D50 -3.12646 0.00038 0.00058 0.01657 0.01714 -3.10932 D51 -1.03123 0.00044 -0.00021 0.01789 0.01767 -1.01356 Item Value Threshold Converged? Maximum Force 0.014417 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.056746 0.001800 NO RMS Displacement 0.019391 0.001200 NO Predicted change in Energy=-6.059269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010447 0.012463 0.024658 2 6 0 -0.035120 0.034970 1.539499 3 6 0 1.093826 0.013778 2.271235 4 6 0 2.398602 -0.109865 1.631142 5 6 0 2.500727 -0.414136 0.324469 6 6 0 1.272015 -0.717803 -0.509427 7 6 0 1.069389 -2.246748 -0.580170 8 1 0 1.961625 -2.746326 -0.971585 9 1 0 0.865518 -2.654764 0.414464 10 1 0 0.225885 -2.498665 -1.234249 11 1 0 1.438347 -0.365334 -1.536253 12 1 0 3.475546 -0.531283 -0.141676 13 1 0 3.295135 0.029047 2.229884 14 1 0 1.043807 0.108237 3.352962 15 1 0 -1.003102 0.154002 2.019216 16 6 0 -0.091726 1.457380 -0.509675 17 1 0 -0.129809 1.466257 -1.605691 18 1 0 -0.992937 1.954484 -0.136077 19 1 0 0.773176 2.047632 -0.192053 20 1 0 -0.863463 -0.535074 -0.353175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515694 0.000000 3 C 2.494157 1.345513 0.000000 4 C 2.880805 2.439749 1.458576 0.000000 5 C 2.544281 2.847545 2.439749 1.345513 0.000000 6 C 1.552446 2.544281 2.880805 2.494157 1.515694 7 C 2.567335 3.304418 3.638830 3.350072 2.495109 8 H 3.522856 4.245957 4.345933 3.730425 2.722040 9 H 2.827931 3.051479 3.258963 3.210477 2.775324 10 H 2.817273 3.765782 4.399331 4.317121 3.456844 11 H 2.148970 3.433890 3.841795 3.319601 2.143203 12 H 3.511443 3.933417 3.433922 2.116669 1.086870 13 H 3.956320 3.401068 2.201750 1.086995 2.111421 14 H 3.486347 2.111421 1.086995 2.201750 3.401068 15 H 2.241780 1.086870 2.116669 3.433922 3.933417 16 C 1.543935 2.495109 3.350072 3.638830 3.304418 17 H 2.188887 3.456844 4.317121 4.399331 3.765782 18 H 2.191817 2.722040 3.730425 4.345933 4.245957 19 H 2.184177 2.775324 3.210477 3.258963 3.051479 20 H 1.098305 2.143203 3.319601 3.841795 3.433890 6 7 8 9 10 6 C 0.000000 7 C 1.543935 0.000000 8 H 2.191817 1.094929 0.000000 9 H 2.184177 1.094229 1.769454 0.000000 10 H 2.188887 1.096713 1.772885 1.775317 0.000000 11 H 1.098305 2.142416 2.502358 3.061849 2.472322 12 H 2.241780 2.987422 2.808402 3.410382 3.952797 13 H 3.486347 4.246126 4.441885 4.049892 5.273503 14 H 3.956320 4.584337 5.262379 4.037417 5.339237 15 H 3.511443 4.100686 5.113356 3.735792 4.374024 16 C 2.567335 3.882489 4.701144 4.322045 4.034375 17 H 2.817273 4.034375 4.745740 4.696224 3.998137 18 H 3.522856 4.701144 5.614724 5.000211 4.745740 19 H 2.827931 4.322045 5.000211 4.742248 4.696224 20 H 2.148970 2.591770 3.640493 2.841079 2.412190 11 12 13 14 15 11 H 0.000000 12 H 2.474381 0.000000 13 H 4.217462 2.443524 0.000000 14 H 4.927916 4.305210 2.517152 0.000000 15 H 4.344162 5.019697 4.305210 2.443524 0.000000 16 C 2.591770 4.100686 4.584337 4.246126 2.987422 17 H 2.412190 4.374024 5.339237 5.273503 3.952797 18 H 3.640493 5.113356 5.262379 4.441885 2.808402 19 H 2.841079 3.735792 4.037417 4.049892 3.410382 20 H 2.593611 4.344162 4.927916 4.217462 2.474381 16 17 18 19 20 16 C 0.000000 17 H 1.096713 0.000000 18 H 1.094929 1.772885 0.000000 19 H 1.094229 1.775317 1.769454 0.000000 20 H 2.142416 2.472322 2.502358 3.061849 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716564 -0.298425 -0.781137 2 6 0 1.421177 -0.085934 0.543890 3 6 0 0.729220 0.009980 1.693847 4 6 0 -0.729220 -0.009980 1.693847 5 6 0 -1.421177 0.085934 0.543890 6 6 0 -0.716564 0.298425 -0.781137 7 6 0 -0.716564 1.804152 -1.122488 8 1 0 -1.734454 2.207477 -1.132539 9 1 0 -0.139934 2.366991 -0.382186 10 1 0 -0.272771 1.980371 -2.109795 11 1 0 -1.279149 -0.213264 -1.573568 12 1 0 -2.507960 0.097342 0.551546 13 1 0 -1.255710 -0.084892 2.641874 14 1 0 1.255710 0.084892 2.641874 15 1 0 2.507960 -0.097342 0.551546 16 6 0 0.716564 -1.804152 -1.122488 17 1 0 0.272771 -1.980371 -2.109795 18 1 0 1.734454 -2.207477 -1.132539 19 1 0 0.139934 -2.366991 -0.382186 20 1 0 1.279149 0.213264 -1.573568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3557329 2.2881097 1.6261616 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.6898365253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000855 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.047441157 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208763 0.000208376 0.000653294 2 6 0.002827167 -0.000239415 -0.000855600 3 6 -0.005619097 0.000673931 0.000346521 4 6 0.003727323 -0.001195464 -0.004102005 5 6 -0.002403535 0.000356204 0.001696580 6 6 0.000665452 -0.000082474 0.000253311 7 6 -0.000217840 0.000421102 0.000330243 8 1 0.000652963 -0.000244135 -0.000268378 9 1 -0.000170176 -0.000395811 0.000772522 10 1 -0.000328073 0.000039097 -0.000338763 11 1 0.000940105 0.000340503 -0.000657606 12 1 0.000879605 -0.000173667 -0.000517020 13 1 -0.000008116 0.000722007 0.000977825 14 1 0.000858076 -0.000487687 0.000709486 15 1 -0.000957200 0.000152276 0.000362981 16 6 0.000438630 -0.000360233 0.000108061 17 1 -0.000066513 -0.000147878 -0.000444555 18 1 -0.000631880 0.000249947 0.000310230 19 1 0.000670203 0.000533661 0.000220114 20 1 -0.001048332 -0.000370339 0.000442758 ------------------------------------------------------------------- Cartesian Forces: Max 0.005619097 RMS 0.001255967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003248928 RMS 0.000555016 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.72D-04 DEPred=-6.06D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4853D-01 4.8716D-01 Trust test= 1.27D+00 RLast= 1.62D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00257 0.00560 0.01328 0.01515 Eigenvalues --- 0.01586 0.02477 0.02699 0.02863 0.03891 Eigenvalues --- 0.04599 0.04736 0.05317 0.05451 0.05458 Eigenvalues --- 0.05496 0.05498 0.05609 0.06180 0.13251 Eigenvalues --- 0.14613 0.15420 0.15968 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16043 Eigenvalues --- 0.16051 0.17641 0.20495 0.21993 0.27896 Eigenvalues --- 0.28539 0.28657 0.30237 0.30747 0.31875 Eigenvalues --- 0.31929 0.32110 0.32112 0.32127 0.32137 Eigenvalues --- 0.32150 0.32715 0.33200 0.33262 0.33267 Eigenvalues --- 0.34995 0.40574 0.53717 0.56567 RFO step: Lambda=-1.49738962D-04 EMin= 2.56849347D-03 Quartic linear search produced a step of 0.13564. Iteration 1 RMS(Cart)= 0.00867852 RMS(Int)= 0.00004140 Iteration 2 RMS(Cart)= 0.00004665 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 ClnCor: largest displacement from symmetrization is 2.50D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86425 -0.00088 0.00022 -0.00312 -0.00290 2.86135 R2 2.93370 0.00083 -0.00131 0.00399 0.00268 2.93638 R3 2.91761 0.00016 0.00052 0.00059 0.00110 2.91872 R4 2.07550 0.00087 -0.00061 0.00279 0.00218 2.07768 R5 2.54265 -0.00176 -0.00118 -0.00288 -0.00407 2.53859 R6 2.05389 0.00103 -0.00068 0.00330 0.00262 2.05651 R7 2.75631 0.00325 0.00526 0.00740 0.01265 2.76896 R8 2.05412 0.00062 -0.00094 0.00203 0.00109 2.05522 R9 2.54265 -0.00176 -0.00118 -0.00288 -0.00407 2.53859 R10 2.05412 0.00062 -0.00094 0.00203 0.00109 2.05522 R11 2.86425 -0.00088 0.00022 -0.00312 -0.00290 2.86135 R12 2.05389 0.00103 -0.00068 0.00330 0.00262 2.05651 R13 2.91761 0.00016 0.00052 0.00059 0.00110 2.91872 R14 2.07550 0.00087 -0.00061 0.00279 0.00218 2.07768 R15 2.06912 0.00074 -0.00068 0.00233 0.00165 2.07076 R16 2.06779 0.00088 -0.00055 0.00275 0.00221 2.07000 R17 2.07249 0.00045 -0.00060 0.00131 0.00071 2.07320 R18 2.07249 0.00045 -0.00060 0.00131 0.00071 2.07320 R19 2.06912 0.00074 -0.00068 0.00233 0.00165 2.07076 R20 2.06779 0.00088 -0.00055 0.00275 0.00221 2.07000 A1 1.95546 0.00001 0.00058 -0.00198 -0.00142 1.95404 A2 1.90710 0.00009 0.00126 -0.00138 -0.00010 1.90700 A3 1.90424 -0.00036 0.00089 -0.00657 -0.00568 1.89856 A4 1.95513 -0.00025 0.00036 -0.00086 -0.00052 1.95462 A5 1.86894 0.00035 -0.00236 0.00720 0.00483 1.87377 A6 1.87009 0.00017 -0.00081 0.00380 0.00297 1.87306 A7 2.11539 0.00028 0.00083 0.00040 0.00121 2.11660 A8 2.05955 -0.00023 -0.00021 -0.00097 -0.00119 2.05836 A9 2.10477 -0.00005 -0.00032 0.00055 0.00022 2.10499 A10 2.10976 -0.00030 -0.00094 -0.00148 -0.00244 2.10732 A11 2.09580 0.00110 0.00303 0.00653 0.00957 2.10537 A12 2.07745 -0.00079 -0.00206 -0.00501 -0.00706 2.07038 A13 2.10976 -0.00030 -0.00094 -0.00148 -0.00244 2.10732 A14 2.07745 -0.00079 -0.00206 -0.00501 -0.00706 2.07038 A15 2.09580 0.00110 0.00303 0.00653 0.00957 2.10537 A16 2.11539 0.00028 0.00083 0.00040 0.00121 2.11660 A17 2.10477 -0.00005 -0.00032 0.00055 0.00022 2.10499 A18 2.05955 -0.00023 -0.00021 -0.00097 -0.00119 2.05836 A19 1.95546 0.00001 0.00058 -0.00198 -0.00142 1.95404 A20 1.95513 -0.00025 0.00036 -0.00086 -0.00052 1.95462 A21 1.86894 0.00035 -0.00236 0.00720 0.00483 1.87377 A22 1.90710 0.00009 0.00126 -0.00138 -0.00010 1.90700 A23 1.90424 -0.00036 0.00089 -0.00657 -0.00568 1.89856 A24 1.87009 0.00017 -0.00081 0.00380 0.00297 1.87306 A25 1.94043 -0.00015 -0.00068 -0.00095 -0.00164 1.93879 A26 1.93057 0.00018 -0.00069 0.00168 0.00099 1.93155 A27 1.93450 -0.00021 -0.00033 -0.00167 -0.00200 1.93250 A28 1.88245 0.00001 0.00023 0.00029 0.00052 1.88297 A29 1.88466 0.00012 0.00097 0.00008 0.00105 1.88571 A30 1.88932 0.00005 0.00060 0.00062 0.00122 1.89054 A31 1.93450 -0.00021 -0.00033 -0.00167 -0.00200 1.93250 A32 1.94043 -0.00015 -0.00068 -0.00095 -0.00164 1.93879 A33 1.93057 0.00018 -0.00069 0.00168 0.00099 1.93155 A34 1.88466 0.00012 0.00097 0.00008 0.00105 1.88571 A35 1.88932 0.00005 0.00060 0.00062 0.00122 1.89054 A36 1.88245 0.00001 0.00023 0.00029 0.00052 1.88297 D1 0.49795 -0.00006 -0.00209 0.00553 0.00343 0.50137 D2 -2.73265 -0.00009 0.00121 0.00535 0.00657 -2.72608 D3 -1.67940 0.00019 -0.00386 0.00905 0.00517 -1.67423 D4 1.37319 0.00016 -0.00056 0.00887 0.00831 1.38151 D5 2.56439 0.00014 -0.00409 0.00899 0.00488 2.56927 D6 -0.66620 0.00011 -0.00079 0.00881 0.00802 -0.65818 D7 -0.67778 -0.00011 0.00157 -0.00940 -0.00786 -0.68564 D8 1.47272 -0.00017 0.00391 -0.01334 -0.00945 1.46327 D9 -2.76504 0.00011 0.00166 -0.00479 -0.00315 -2.76819 D10 1.47272 -0.00017 0.00391 -0.01334 -0.00945 1.46327 D11 -2.65997 -0.00023 0.00625 -0.01727 -0.01103 -2.67100 D12 -0.61454 0.00005 0.00400 -0.00873 -0.00473 -0.61928 D13 -2.76504 0.00011 0.00166 -0.00479 -0.00315 -2.76819 D14 -0.61454 0.00005 0.00400 -0.00873 -0.00473 -0.61928 D15 1.43089 0.00033 0.00174 -0.00018 0.00157 1.43245 D16 -3.07447 0.00012 0.00112 0.00744 0.00857 -3.06590 D17 -0.97806 0.00004 0.00167 0.00580 0.00747 -0.97059 D18 1.11296 0.00008 0.00105 0.00665 0.00770 1.12066 D19 1.03118 0.00022 -0.00078 0.01162 0.01084 1.04202 D20 3.12759 0.00013 -0.00023 0.00997 0.00974 3.13734 D21 -1.06458 0.00017 -0.00085 0.01083 0.00998 -1.05460 D22 -1.01356 -0.00017 0.00240 0.00104 0.00343 -1.01013 D23 1.08285 -0.00025 0.00295 -0.00061 0.00233 1.08518 D24 -3.10932 -0.00021 0.00232 0.00024 0.00257 -3.10676 D25 -0.06258 0.00006 0.00289 0.00234 0.00523 -0.05735 D26 3.05872 0.00010 0.00438 0.00496 0.00938 3.06810 D27 -3.11287 0.00010 -0.00051 0.00259 0.00207 -3.11080 D28 0.00842 0.00014 0.00098 0.00521 0.00622 0.01464 D29 -0.18276 -0.00024 -0.00316 -0.00740 -0.01056 -0.19331 D30 2.97892 -0.00029 -0.00472 -0.01012 -0.01481 2.96411 D31 2.97892 -0.00029 -0.00472 -0.01012 -0.01481 2.96411 D32 -0.14258 -0.00035 -0.00628 -0.01284 -0.01907 -0.16165 D33 -0.06258 0.00006 0.00289 0.00234 0.00523 -0.05735 D34 -3.11287 0.00010 -0.00051 0.00259 0.00207 -3.11080 D35 3.05872 0.00010 0.00438 0.00496 0.00938 3.06810 D36 0.00842 0.00014 0.00098 0.00521 0.00622 0.01464 D37 0.49795 -0.00006 -0.00209 0.00553 0.00343 0.50137 D38 -1.67940 0.00019 -0.00386 0.00905 0.00517 -1.67423 D39 2.56439 0.00014 -0.00409 0.00899 0.00488 2.56927 D40 -2.73265 -0.00009 0.00121 0.00535 0.00657 -2.72608 D41 1.37319 0.00016 -0.00056 0.00887 0.00831 1.38151 D42 -0.66620 0.00011 -0.00079 0.00881 0.00802 -0.65818 D43 3.12759 0.00013 -0.00023 0.00997 0.00974 3.13734 D44 -1.06458 0.00017 -0.00085 0.01083 0.00998 -1.05460 D45 1.03118 0.00022 -0.00078 0.01162 0.01084 1.04202 D46 -0.97806 0.00004 0.00167 0.00580 0.00747 -0.97059 D47 1.11296 0.00008 0.00105 0.00665 0.00770 1.12066 D48 -3.07447 0.00012 0.00112 0.00744 0.00857 -3.06590 D49 1.08285 -0.00025 0.00295 -0.00061 0.00233 1.08518 D50 -3.10932 -0.00021 0.00232 0.00024 0.00257 -3.10676 D51 -1.01356 -0.00017 0.00240 0.00104 0.00343 -1.01013 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.034407 0.001800 NO RMS Displacement 0.008690 0.001200 NO Predicted change in Energy=-8.610763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009092 0.013346 0.022307 2 6 0 -0.037558 0.030892 1.535647 3 6 0 1.088178 0.008473 2.268336 4 6 0 2.399121 -0.105973 1.623860 5 6 0 2.498697 -0.411289 0.319450 6 6 0 1.271068 -0.719321 -0.511649 7 6 0 1.068629 -2.249249 -0.573915 8 1 0 1.965097 -2.750281 -0.956135 9 1 0 0.857039 -2.652149 0.422476 10 1 0 0.229881 -2.503336 -1.233874 11 1 0 1.442873 -0.369797 -1.539817 12 1 0 3.473828 -0.523807 -0.150403 13 1 0 3.291249 0.046704 2.226867 14 1 0 1.045696 0.090030 3.352017 15 1 0 -1.008155 0.144660 2.014503 16 6 0 -0.086594 1.461086 -0.507250 17 1 0 -0.132428 1.471308 -1.603334 18 1 0 -0.983232 1.962071 -0.125370 19 1 0 0.784903 2.045912 -0.193617 20 1 0 -0.869496 -0.531027 -0.352602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514160 0.000000 3 C 2.491806 1.343361 0.000000 4 C 2.879488 2.442114 1.465271 0.000000 5 C 2.542979 2.847323 2.442114 1.343361 0.000000 6 C 1.553864 2.542979 2.879488 2.491806 1.514160 7 C 2.568548 3.297416 3.629888 3.345752 2.494251 8 H 3.524336 4.237279 4.333235 3.719827 2.717117 9 H 2.825600 3.039435 3.246465 3.210039 2.779767 10 H 2.821423 3.763520 4.394466 4.315043 3.454996 11 H 2.154707 3.436671 3.843297 3.315549 2.138541 12 H 3.510379 3.934500 3.438742 2.116032 1.088257 13 H 3.953954 3.399852 2.203793 1.087575 2.115688 14 H 3.488179 2.115688 1.087575 2.203793 3.399852 15 H 2.240731 1.088257 2.116032 3.438742 3.934500 16 C 1.544519 2.494251 3.345752 3.629888 3.297416 17 H 2.188238 3.454996 4.315043 4.394466 3.763520 18 H 2.191813 2.717117 3.719827 4.333235 4.237279 19 H 2.186283 2.779767 3.210039 3.246465 3.039435 20 H 1.099461 2.138541 3.315549 3.843297 3.436671 6 7 8 9 10 6 C 0.000000 7 C 1.544519 0.000000 8 H 2.191813 1.095800 0.000000 9 H 2.186283 1.095397 1.771437 0.000000 10 H 2.188238 1.097089 1.774568 1.777348 0.000000 11 H 1.099461 2.146012 2.506014 3.066419 2.473245 12 H 2.240731 2.990233 2.807607 3.421346 3.951662 13 H 3.488179 4.249214 4.439967 4.057710 5.277443 14 H 3.953954 4.570087 5.241453 4.017132 5.331181 15 H 3.510379 4.091912 5.103489 3.719629 4.369962 16 C 2.568548 3.886589 4.706012 4.321289 4.042868 17 H 2.821423 4.042868 4.758181 4.699558 4.008187 18 H 3.524336 4.706012 5.620416 4.997776 4.758181 19 H 2.825600 4.321289 4.997776 4.738835 4.699558 20 H 2.154707 2.599538 3.650240 2.842680 2.423896 11 12 13 14 15 11 H 0.000000 12 H 2.465556 0.000000 13 H 4.216381 2.451577 0.000000 14 H 4.929425 4.305759 2.512040 0.000000 15 H 4.348034 5.022135 4.305759 2.451577 0.000000 16 C 2.599538 4.091912 4.570087 4.249214 2.990233 17 H 2.423896 4.369962 5.331181 5.277443 3.951662 18 H 3.650240 5.103489 5.241453 4.439967 2.807607 19 H 2.842680 3.719629 4.017132 4.057710 3.421346 20 H 2.604328 4.348034 4.929425 4.216381 2.465556 16 17 18 19 20 16 C 0.000000 17 H 1.097089 0.000000 18 H 1.095800 1.774568 0.000000 19 H 1.095397 1.777348 1.771437 0.000000 20 H 2.146012 2.473245 2.506014 3.066419 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717518 -0.297979 -0.782312 2 6 0 1.421458 -0.079178 0.540290 3 6 0 0.732447 0.016632 1.689509 4 6 0 -0.732447 -0.016632 1.689509 5 6 0 -1.421458 0.079178 0.540290 6 6 0 -0.717518 0.297979 -0.782312 7 6 0 -0.717518 1.805979 -1.116186 8 1 0 -1.736240 2.209692 -1.116378 9 1 0 -0.133990 2.365626 -0.377143 10 1 0 -0.281163 1.984273 -2.106847 11 1 0 -1.284710 -0.212486 -1.573850 12 1 0 -2.509697 0.082952 0.545369 13 1 0 -1.251580 -0.105518 2.641044 14 1 0 1.251580 0.105518 2.641044 15 1 0 2.509697 -0.082952 0.545369 16 6 0 0.717518 -1.805979 -1.116186 17 1 0 0.281163 -1.984273 -2.106847 18 1 0 1.736240 -2.209692 -1.116378 19 1 0 0.133990 -2.365626 -0.377143 20 1 0 1.284710 0.212486 -1.573850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3588402 2.2838561 1.6315979 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7248055557 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001127 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.047533142 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020533 0.000178561 -0.000194440 2 6 0.000550126 -0.000105819 0.000057665 3 6 -0.000100615 0.000219513 -0.000117164 4 6 -0.000008094 -0.000249482 -0.000098640 5 6 -0.000296810 0.000175655 0.000445209 6 6 -0.000146602 -0.000213316 -0.000055827 7 6 -0.000106377 0.000422800 0.000065234 8 1 0.000079747 -0.000128622 -0.000089839 9 1 0.000007254 0.000006761 0.000037299 10 1 -0.000115315 -0.000150949 -0.000090740 11 1 0.000087675 -0.000022220 -0.000092981 12 1 0.000130873 0.000018701 -0.000163174 13 1 0.000047435 0.000196555 0.000197001 14 1 0.000148982 -0.000142405 0.000192921 15 1 -0.000205779 -0.000039351 0.000014472 16 6 0.000162061 -0.000407449 0.000045310 17 1 -0.000019057 0.000113905 -0.000176010 18 1 -0.000133189 0.000113889 -0.000016253 19 1 0.000025899 0.000002379 0.000028515 20 1 -0.000128749 0.000010897 0.000011441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550126 RMS 0.000170396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211902 RMS 0.000097889 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.20D-05 DEPred=-8.61D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 8.4853D-01 1.8741D-01 Trust test= 1.07D+00 RLast= 6.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00257 0.00261 0.00559 0.01326 0.01472 Eigenvalues --- 0.01586 0.02370 0.02661 0.02863 0.03905 Eigenvalues --- 0.04573 0.04710 0.05350 0.05468 0.05484 Eigenvalues --- 0.05497 0.05499 0.05630 0.06231 0.12892 Eigenvalues --- 0.14394 0.15417 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16038 0.16068 Eigenvalues --- 0.16252 0.17619 0.20465 0.21990 0.28013 Eigenvalues --- 0.28657 0.28682 0.30235 0.31366 0.31875 Eigenvalues --- 0.31962 0.32112 0.32121 0.32137 0.32137 Eigenvalues --- 0.32150 0.32651 0.33230 0.33262 0.33267 Eigenvalues --- 0.33864 0.40335 0.53708 0.56256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.41537326D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07435 -0.07435 Iteration 1 RMS(Cart)= 0.00340969 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 ClnCor: largest displacement from symmetrization is 2.76D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86135 0.00021 -0.00022 0.00091 0.00069 2.86204 R2 2.93638 -0.00017 0.00020 -0.00074 -0.00054 2.93584 R3 2.91872 -0.00013 0.00008 -0.00048 -0.00040 2.91832 R4 2.07768 0.00009 0.00016 0.00018 0.00034 2.07802 R5 2.53859 -0.00001 -0.00030 0.00008 -0.00023 2.53836 R6 2.05651 0.00019 0.00019 0.00046 0.00065 2.05716 R7 2.76896 -0.00017 0.00094 -0.00022 0.00072 2.76968 R8 2.05522 0.00018 0.00008 0.00046 0.00054 2.05576 R9 2.53859 -0.00001 -0.00030 0.00008 -0.00023 2.53836 R10 2.05522 0.00018 0.00008 0.00046 0.00054 2.05576 R11 2.86135 0.00021 -0.00022 0.00091 0.00069 2.86204 R12 2.05651 0.00019 0.00019 0.00046 0.00065 2.05716 R13 2.91872 -0.00013 0.00008 -0.00048 -0.00040 2.91832 R14 2.07768 0.00009 0.00016 0.00018 0.00034 2.07802 R15 2.07076 0.00016 0.00012 0.00039 0.00051 2.07128 R16 2.07000 0.00003 0.00016 -0.00005 0.00012 2.07012 R17 2.07320 0.00018 0.00005 0.00049 0.00055 2.07374 R18 2.07320 0.00018 0.00005 0.00049 0.00055 2.07374 R19 2.07076 0.00016 0.00012 0.00039 0.00051 2.07128 R20 2.07000 0.00003 0.00016 -0.00005 0.00012 2.07012 A1 1.95404 -0.00011 -0.00011 -0.00105 -0.00116 1.95288 A2 1.90700 0.00013 -0.00001 0.00130 0.00130 1.90830 A3 1.89856 0.00001 -0.00042 0.00001 -0.00041 1.89815 A4 1.95462 -0.00005 -0.00004 -0.00051 -0.00055 1.95407 A5 1.87377 0.00005 0.00036 0.00047 0.00083 1.87460 A6 1.87306 -0.00003 0.00022 -0.00019 0.00003 1.87309 A7 2.11660 0.00017 0.00009 0.00076 0.00085 2.11745 A8 2.05836 -0.00016 -0.00009 -0.00085 -0.00094 2.05741 A9 2.10499 -0.00001 0.00002 0.00021 0.00022 2.10521 A10 2.10732 -0.00008 -0.00018 -0.00064 -0.00082 2.10650 A11 2.10537 0.00021 0.00071 0.00130 0.00201 2.10738 A12 2.07038 -0.00013 -0.00053 -0.00063 -0.00116 2.06923 A13 2.10732 -0.00008 -0.00018 -0.00064 -0.00082 2.10650 A14 2.07038 -0.00013 -0.00053 -0.00063 -0.00116 2.06923 A15 2.10537 0.00021 0.00071 0.00130 0.00201 2.10738 A16 2.11660 0.00017 0.00009 0.00076 0.00085 2.11745 A17 2.10499 -0.00001 0.00002 0.00021 0.00022 2.10521 A18 2.05836 -0.00016 -0.00009 -0.00085 -0.00094 2.05741 A19 1.95404 -0.00011 -0.00011 -0.00105 -0.00116 1.95288 A20 1.95462 -0.00005 -0.00004 -0.00051 -0.00055 1.95407 A21 1.87377 0.00005 0.00036 0.00047 0.00083 1.87460 A22 1.90700 0.00013 -0.00001 0.00130 0.00130 1.90830 A23 1.89856 0.00001 -0.00042 0.00001 -0.00041 1.89815 A24 1.87306 -0.00003 0.00022 -0.00019 0.00003 1.87309 A25 1.93879 0.00008 -0.00012 0.00055 0.00043 1.93922 A26 1.93155 -0.00007 0.00007 -0.00061 -0.00053 1.93102 A27 1.93250 0.00015 -0.00015 0.00111 0.00096 1.93346 A28 1.88297 -0.00001 0.00004 -0.00021 -0.00017 1.88280 A29 1.88571 -0.00011 0.00008 -0.00062 -0.00054 1.88517 A30 1.89054 -0.00004 0.00009 -0.00028 -0.00019 1.89035 A31 1.93250 0.00015 -0.00015 0.00111 0.00096 1.93346 A32 1.93879 0.00008 -0.00012 0.00055 0.00043 1.93922 A33 1.93155 -0.00007 0.00007 -0.00061 -0.00053 1.93102 A34 1.88571 -0.00011 0.00008 -0.00062 -0.00054 1.88517 A35 1.89054 -0.00004 0.00009 -0.00028 -0.00019 1.89035 A36 1.88297 -0.00001 0.00004 -0.00021 -0.00017 1.88280 D1 0.50137 0.00008 0.00025 0.00231 0.00256 0.50393 D2 -2.72608 0.00006 0.00049 0.00382 0.00431 -2.72177 D3 -1.67423 0.00012 0.00038 0.00275 0.00314 -1.67109 D4 1.38151 0.00010 0.00062 0.00427 0.00489 1.38639 D5 2.56927 0.00008 0.00036 0.00225 0.00261 2.57188 D6 -0.65818 0.00006 0.00060 0.00377 0.00436 -0.65382 D7 -0.68564 0.00000 -0.00058 -0.00252 -0.00310 -0.68874 D8 1.46327 0.00005 -0.00070 -0.00198 -0.00268 1.46059 D9 -2.76819 0.00002 -0.00023 -0.00221 -0.00245 -2.77063 D10 1.46327 0.00005 -0.00070 -0.00198 -0.00268 1.46059 D11 -2.67100 0.00010 -0.00082 -0.00144 -0.00226 -2.67326 D12 -0.61928 0.00007 -0.00035 -0.00167 -0.00202 -0.62130 D13 -2.76819 0.00002 -0.00023 -0.00221 -0.00245 -2.77063 D14 -0.61928 0.00007 -0.00035 -0.00167 -0.00202 -0.62130 D15 1.43245 0.00004 0.00012 -0.00191 -0.00179 1.43066 D16 -3.06590 -0.00006 0.00064 -0.00528 -0.00465 -3.07055 D17 -0.97059 -0.00005 0.00056 -0.00496 -0.00441 -0.97500 D18 1.12066 -0.00007 0.00057 -0.00526 -0.00469 1.11597 D19 1.04202 0.00002 0.00081 -0.00452 -0.00372 1.03830 D20 3.13734 0.00003 0.00072 -0.00420 -0.00348 3.13386 D21 -1.05460 0.00002 0.00074 -0.00450 -0.00376 -1.05836 D22 -1.01013 0.00000 0.00025 -0.00468 -0.00443 -1.01456 D23 1.08518 0.00001 0.00017 -0.00436 -0.00419 1.08099 D24 -3.10676 -0.00000 0.00019 -0.00466 -0.00447 -3.11123 D25 -0.05735 0.00001 0.00039 -0.00037 0.00002 -0.05733 D26 3.06810 0.00004 0.00070 0.00182 0.00252 3.07062 D27 -3.11080 0.00004 0.00015 -0.00187 -0.00172 -3.11252 D28 0.01464 0.00006 0.00046 0.00032 0.00078 0.01543 D29 -0.19331 -0.00004 -0.00078 -0.00065 -0.00143 -0.19475 D30 2.96411 -0.00007 -0.00110 -0.00281 -0.00391 2.96020 D31 2.96411 -0.00007 -0.00110 -0.00281 -0.00391 2.96020 D32 -0.16165 -0.00010 -0.00142 -0.00497 -0.00638 -0.16804 D33 -0.05735 0.00001 0.00039 -0.00037 0.00002 -0.05733 D34 -3.11080 0.00004 0.00015 -0.00187 -0.00172 -3.11252 D35 3.06810 0.00004 0.00070 0.00182 0.00252 3.07062 D36 0.01464 0.00006 0.00046 0.00032 0.00078 0.01543 D37 0.50137 0.00008 0.00025 0.00231 0.00256 0.50393 D38 -1.67423 0.00012 0.00038 0.00275 0.00314 -1.67109 D39 2.56927 0.00008 0.00036 0.00225 0.00261 2.57188 D40 -2.72608 0.00006 0.00049 0.00382 0.00431 -2.72177 D41 1.38151 0.00010 0.00062 0.00427 0.00489 1.38639 D42 -0.65818 0.00006 0.00060 0.00377 0.00436 -0.65382 D43 3.13734 0.00003 0.00072 -0.00420 -0.00348 3.13386 D44 -1.05460 0.00002 0.00074 -0.00450 -0.00376 -1.05836 D45 1.04202 0.00002 0.00081 -0.00452 -0.00372 1.03830 D46 -0.97059 -0.00005 0.00056 -0.00496 -0.00441 -0.97500 D47 1.12066 -0.00007 0.00057 -0.00526 -0.00469 1.11597 D48 -3.06590 -0.00006 0.00064 -0.00528 -0.00465 -3.07055 D49 1.08518 0.00001 0.00017 -0.00436 -0.00419 1.08099 D50 -3.10676 -0.00000 0.00019 -0.00466 -0.00447 -3.11123 D51 -1.01013 0.00000 0.00025 -0.00468 -0.00443 -1.01456 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.012984 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-4.710497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009014 0.013564 0.021408 2 6 0 -0.037327 0.028750 1.535151 3 6 0 1.087888 0.006972 2.268442 4 6 0 2.399215 -0.104527 1.623363 5 6 0 2.497929 -0.409295 0.318882 6 6 0 1.270427 -0.719737 -0.512176 7 6 0 1.067027 -2.249411 -0.572252 8 1 0 1.961742 -2.751766 -0.957610 9 1 0 0.859493 -2.650833 0.425657 10 1 0 0.225336 -2.504758 -1.228448 11 1 0 1.442694 -0.371735 -1.540976 12 1 0 3.472958 -0.518314 -0.152806 13 1 0 3.290661 0.052444 2.226794 14 1 0 1.046624 0.084383 3.352762 15 1 0 -1.008930 0.138714 2.013641 16 6 0 -0.084331 1.461430 -0.507604 17 1 0 -0.125557 1.473371 -1.604142 18 1 0 -0.982544 1.962820 -0.129191 19 1 0 0.786090 2.045599 -0.189572 20 1 0 -0.870518 -0.529420 -0.353829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514528 0.000000 3 C 2.492624 1.343242 0.000000 4 C 2.879803 2.441778 1.465652 0.000000 5 C 2.542047 2.845825 2.441778 1.343242 0.000000 6 C 1.553579 2.542047 2.879803 2.492624 1.514528 7 C 2.567661 3.294050 3.627843 3.346040 2.495522 8 H 3.524014 4.235729 4.333782 3.722993 2.721047 9 H 2.825905 3.035692 3.242214 3.207634 2.778554 10 H 2.819731 3.758342 4.391016 4.315053 3.456859 11 H 2.155213 3.437064 3.844604 3.316531 2.138693 12 H 3.508868 3.933266 3.439031 2.116347 1.088603 13 H 3.954042 3.399182 2.203636 1.087863 2.117016 14 H 3.489924 2.117016 1.087863 2.203636 3.399182 15 H 2.240728 1.088603 2.116347 3.439031 3.933266 16 C 1.544307 2.495522 3.346040 3.627843 3.294050 17 H 2.188963 3.456859 4.315053 4.391016 3.758342 18 H 2.192137 2.721047 3.722993 4.333782 4.235729 19 H 2.185755 2.778554 3.207634 3.242214 3.035692 20 H 1.099641 2.138693 3.316531 3.844604 3.437064 6 7 8 9 10 6 C 0.000000 7 C 1.544307 0.000000 8 H 2.192137 1.096072 0.000000 9 H 2.185755 1.095459 1.771600 0.000000 10 H 2.188963 1.097378 1.774674 1.777513 0.000000 11 H 1.099641 2.145978 2.504850 3.066277 2.475767 12 H 2.240728 2.993516 2.814212 3.422346 3.956009 13 H 3.489924 4.251794 4.446352 4.057386 5.279602 14 H 3.954042 4.566481 5.240276 4.010533 5.325941 15 H 3.508868 4.086512 5.099813 3.714063 4.361479 16 C 2.567661 3.885891 4.705310 4.321167 4.043038 17 H 2.819731 4.043038 4.756742 4.701006 4.011207 18 H 3.524014 4.705310 5.619823 4.998675 4.756742 19 H 2.825905 4.321167 4.998675 4.737126 4.701006 20 H 2.155213 2.600031 3.650352 2.846213 2.422358 11 12 13 14 15 11 H 0.000000 12 H 2.463833 0.000000 13 H 4.217938 2.453874 0.000000 14 H 4.930882 4.305735 2.510882 0.000000 15 H 4.348140 5.021205 4.305735 2.453874 0.000000 16 C 2.600031 4.086512 4.566481 4.251794 2.993516 17 H 2.422358 4.361479 5.325941 5.279602 3.956009 18 H 3.650352 5.099813 5.240276 4.446352 2.814212 19 H 2.846213 3.714063 4.010533 4.057386 3.422346 20 H 2.604830 4.348140 4.930882 4.217938 2.463833 16 17 18 19 20 16 C 0.000000 17 H 1.097378 0.000000 18 H 1.096072 1.774674 0.000000 19 H 1.095459 1.777513 1.771600 0.000000 20 H 2.145978 2.475767 2.504850 3.066277 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717581 -0.297454 -0.782969 2 6 0 1.420913 -0.075413 0.539838 3 6 0 0.732579 0.019035 1.689436 4 6 0 -0.732579 -0.019035 1.689436 5 6 0 -1.420913 0.075413 0.539838 6 6 0 -0.717581 0.297454 -0.782969 7 6 0 -0.717581 1.805579 -1.115300 8 1 0 -1.736732 2.208929 -1.119217 9 1 0 -0.137551 2.364566 -0.372919 10 1 0 -0.277301 1.986341 -2.104095 11 1 0 -1.284993 -0.212315 -1.575048 12 1 0 -2.509508 0.074123 0.543675 13 1 0 -1.250372 -0.112702 2.641571 14 1 0 1.250372 0.112702 2.641571 15 1 0 2.509508 -0.074123 0.543675 16 6 0 0.717581 -1.805579 -1.115300 17 1 0 0.277301 -1.986341 -2.104095 18 1 0 1.736732 -2.208929 -1.119217 19 1 0 0.137551 -2.364566 -0.372919 20 1 0 1.284993 0.212315 -1.575048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3571576 2.2847647 1.6333705 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7367864606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000588 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.047538187 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011879 0.000099914 -0.000188219 2 6 -0.000056416 0.000023109 0.000124406 3 6 0.000278135 0.000021387 -0.000122714 4 6 -0.000262021 -0.000016944 0.000154705 5 6 0.000134920 -0.000001466 0.000031436 6 6 -0.000145118 -0.000136646 -0.000076282 7 6 0.000044324 0.000121922 0.000055079 8 1 -0.000024181 -0.000023524 -0.000003951 9 1 -0.000011332 -0.000022239 -0.000017053 10 1 0.000022791 -0.000005561 0.000000720 11 1 0.000027844 -0.000008934 0.000042749 12 1 -0.000029928 0.000012590 -0.000000561 13 1 -0.000011325 0.000051400 -0.000054797 14 1 -0.000030907 -0.000063043 -0.000029040 15 1 0.000018936 -0.000015620 -0.000021258 16 6 0.000030335 -0.000101339 0.000093131 17 1 -0.000013746 0.000008055 0.000017235 18 1 0.000008829 0.000019292 -0.000026525 19 1 -0.000009126 0.000016599 -0.000023558 20 1 0.000016106 0.000021050 0.000044498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278135 RMS 0.000079501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248588 RMS 0.000034199 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.04D-06 DEPred=-4.71D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7529D-02 Trust test= 1.07D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00257 0.00274 0.00504 0.01326 0.01370 Eigenvalues --- 0.01586 0.02200 0.02652 0.02863 0.03910 Eigenvalues --- 0.04492 0.04711 0.05365 0.05463 0.05492 Eigenvalues --- 0.05496 0.05513 0.05626 0.06247 0.13317 Eigenvalues --- 0.15132 0.15421 0.15824 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16114 Eigenvalues --- 0.16553 0.17604 0.20768 0.21990 0.28200 Eigenvalues --- 0.28421 0.28657 0.30233 0.31118 0.31875 Eigenvalues --- 0.31925 0.32112 0.32128 0.32137 0.32150 Eigenvalues --- 0.32325 0.32780 0.33199 0.33262 0.33267 Eigenvalues --- 0.34623 0.40470 0.53702 0.56868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.18956369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09657 0.01252 -0.10909 Iteration 1 RMS(Cart)= 0.00135418 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00006 -0.00025 0.00048 0.00023 2.86227 R2 2.93584 -0.00001 0.00024 -0.00033 -0.00009 2.93575 R3 2.91832 -0.00008 0.00008 -0.00035 -0.00027 2.91805 R4 2.07802 -0.00004 0.00027 -0.00031 -0.00004 2.07798 R5 2.53836 -0.00000 -0.00047 0.00042 -0.00005 2.53831 R6 2.05716 -0.00003 0.00035 -0.00033 0.00002 2.05718 R7 2.76968 -0.00025 0.00145 -0.00186 -0.00041 2.76927 R8 2.05576 -0.00003 0.00017 -0.00018 -0.00001 2.05576 R9 2.53836 -0.00000 -0.00047 0.00042 -0.00005 2.53831 R10 2.05576 -0.00003 0.00017 -0.00018 -0.00001 2.05576 R11 2.86204 0.00006 -0.00025 0.00048 0.00023 2.86227 R12 2.05716 -0.00003 0.00035 -0.00033 0.00002 2.05718 R13 2.91832 -0.00008 0.00008 -0.00035 -0.00027 2.91805 R14 2.07802 -0.00004 0.00027 -0.00031 -0.00004 2.07798 R15 2.07128 -0.00001 0.00023 -0.00017 0.00006 2.07134 R16 2.07012 -0.00001 0.00025 -0.00023 0.00003 2.07014 R17 2.07374 -0.00002 0.00013 -0.00010 0.00003 2.07378 R18 2.07374 -0.00002 0.00013 -0.00010 0.00003 2.07378 R19 2.07128 -0.00001 0.00023 -0.00017 0.00006 2.07134 R20 2.07012 -0.00001 0.00025 -0.00023 0.00003 2.07014 A1 1.95288 -0.00003 -0.00027 -0.00020 -0.00047 1.95241 A2 1.90830 0.00000 0.00011 0.00004 0.00015 1.90845 A3 1.89815 -0.00001 -0.00066 0.00036 -0.00030 1.89785 A4 1.95407 0.00003 -0.00011 0.00023 0.00012 1.95419 A5 1.87460 0.00001 0.00061 -0.00031 0.00030 1.87490 A6 1.87309 0.00000 0.00033 -0.00011 0.00021 1.87330 A7 2.11745 -0.00002 0.00021 -0.00030 -0.00009 2.11737 A8 2.05741 0.00000 -0.00022 0.00017 -0.00005 2.05736 A9 2.10521 0.00002 0.00005 0.00013 0.00017 2.10538 A10 2.10650 0.00004 -0.00035 0.00028 -0.00007 2.10642 A11 2.10738 -0.00005 0.00124 -0.00117 0.00007 2.10745 A12 2.06923 0.00001 -0.00088 0.00089 0.00001 2.06924 A13 2.10650 0.00004 -0.00035 0.00028 -0.00007 2.10642 A14 2.06923 0.00001 -0.00088 0.00089 0.00001 2.06924 A15 2.10738 -0.00005 0.00124 -0.00117 0.00007 2.10745 A16 2.11745 -0.00002 0.00021 -0.00030 -0.00009 2.11737 A17 2.10521 0.00002 0.00005 0.00013 0.00017 2.10538 A18 2.05741 0.00000 -0.00022 0.00017 -0.00005 2.05736 A19 1.95288 -0.00003 -0.00027 -0.00020 -0.00047 1.95241 A20 1.95407 0.00003 -0.00011 0.00023 0.00012 1.95419 A21 1.87460 0.00001 0.00061 -0.00031 0.00030 1.87490 A22 1.90830 0.00000 0.00011 0.00004 0.00015 1.90845 A23 1.89815 -0.00001 -0.00066 0.00036 -0.00030 1.89785 A24 1.87309 0.00000 0.00033 -0.00011 0.00021 1.87330 A25 1.93922 0.00004 -0.00014 0.00036 0.00023 1.93944 A26 1.93102 0.00004 0.00006 0.00013 0.00019 1.93121 A27 1.93346 -0.00000 -0.00013 0.00015 0.00002 1.93349 A28 1.88280 -0.00003 0.00004 -0.00010 -0.00006 1.88275 A29 1.88517 -0.00003 0.00006 -0.00035 -0.00029 1.88488 A30 1.89035 -0.00002 0.00011 -0.00023 -0.00012 1.89023 A31 1.93346 -0.00000 -0.00013 0.00015 0.00002 1.93349 A32 1.93922 0.00004 -0.00014 0.00036 0.00023 1.93944 A33 1.93102 0.00004 0.00006 0.00013 0.00019 1.93121 A34 1.88517 -0.00003 0.00006 -0.00035 -0.00029 1.88488 A35 1.89035 -0.00002 0.00011 -0.00023 -0.00012 1.89023 A36 1.88280 -0.00003 0.00004 -0.00010 -0.00006 1.88275 D1 0.50393 0.00002 0.00062 0.00065 0.00127 0.50520 D2 -2.72177 0.00003 0.00113 0.00061 0.00175 -2.72002 D3 -1.67109 0.00001 0.00087 0.00047 0.00133 -1.66976 D4 1.38639 0.00001 0.00138 0.00043 0.00181 1.38820 D5 2.57188 0.00001 0.00078 0.00038 0.00116 2.57304 D6 -0.65382 0.00001 0.00130 0.00034 0.00164 -0.65218 D7 -0.68874 -0.00002 -0.00116 -0.00067 -0.00183 -0.69057 D8 1.46059 -0.00002 -0.00129 -0.00060 -0.00189 1.45871 D9 -2.77063 0.00000 -0.00058 -0.00079 -0.00137 -2.77201 D10 1.46059 -0.00002 -0.00129 -0.00060 -0.00189 1.45871 D11 -2.67326 -0.00001 -0.00142 -0.00052 -0.00195 -2.67521 D12 -0.62130 0.00001 -0.00071 -0.00072 -0.00143 -0.62273 D13 -2.77063 0.00000 -0.00058 -0.00079 -0.00137 -2.77201 D14 -0.62130 0.00001 -0.00071 -0.00072 -0.00143 -0.62273 D15 1.43066 0.00003 -0.00000 -0.00092 -0.00092 1.42974 D16 -3.07055 0.00000 0.00049 0.00007 0.00056 -3.06999 D17 -0.97500 -0.00001 0.00039 -0.00002 0.00037 -0.97463 D18 1.11597 0.00001 0.00039 0.00018 0.00057 1.11653 D19 1.03830 0.00002 0.00082 0.00014 0.00097 1.03927 D20 3.13386 0.00001 0.00073 0.00004 0.00077 3.13463 D21 -1.05836 0.00002 0.00073 0.00025 0.00097 -1.05739 D22 -1.01456 -0.00000 -0.00005 0.00046 0.00040 -1.01416 D23 1.08099 -0.00002 -0.00015 0.00036 0.00021 1.08120 D24 -3.11123 -0.00000 -0.00015 0.00056 0.00041 -3.11081 D25 -0.05733 0.00001 0.00057 -0.00035 0.00022 -0.05711 D26 3.07062 0.00002 0.00127 -0.00049 0.00078 3.07140 D27 -3.11252 0.00001 0.00006 -0.00032 -0.00026 -3.11278 D28 0.01543 0.00002 0.00075 -0.00046 0.00030 0.01572 D29 -0.19475 -0.00003 -0.00129 0.00024 -0.00106 -0.19580 D30 2.96020 -0.00004 -0.00199 0.00039 -0.00160 2.95860 D31 2.96020 -0.00004 -0.00199 0.00039 -0.00160 2.95860 D32 -0.16804 -0.00004 -0.00270 0.00054 -0.00215 -0.17019 D33 -0.05733 0.00001 0.00057 -0.00035 0.00022 -0.05711 D34 -3.11252 0.00001 0.00006 -0.00032 -0.00026 -3.11278 D35 3.07062 0.00002 0.00127 -0.00049 0.00078 3.07140 D36 0.01543 0.00002 0.00075 -0.00046 0.00030 0.01572 D37 0.50393 0.00002 0.00062 0.00065 0.00127 0.50520 D38 -1.67109 0.00001 0.00087 0.00047 0.00133 -1.66976 D39 2.57188 0.00001 0.00078 0.00038 0.00116 2.57304 D40 -2.72177 0.00003 0.00113 0.00061 0.00175 -2.72002 D41 1.38639 0.00001 0.00138 0.00043 0.00181 1.38820 D42 -0.65382 0.00001 0.00130 0.00034 0.00164 -0.65218 D43 3.13386 0.00001 0.00073 0.00004 0.00077 3.13463 D44 -1.05836 0.00002 0.00073 0.00025 0.00097 -1.05739 D45 1.03830 0.00002 0.00082 0.00014 0.00097 1.03927 D46 -0.97500 -0.00001 0.00039 -0.00002 0.00037 -0.97463 D47 1.11597 0.00001 0.00039 0.00018 0.00057 1.11653 D48 -3.07055 0.00000 0.00049 0.00007 0.00056 -3.06999 D49 1.08099 -0.00002 -0.00015 0.00036 0.00021 1.08120 D50 -3.11123 -0.00000 -0.00015 0.00056 0.00041 -3.11081 D51 -1.01456 -0.00000 -0.00005 0.00046 0.00040 -1.01416 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004653 0.001800 NO RMS Displacement 0.001354 0.001200 NO Predicted change in Energy=-5.704331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008909 0.013749 0.020836 2 6 0 -0.037538 0.027749 1.534706 3 6 0 1.087687 0.006098 2.267939 4 6 0 2.398841 -0.103811 1.622726 5 6 0 2.497595 -0.408444 0.318243 6 6 0 1.270057 -0.720053 -0.512545 7 6 0 1.066810 -2.249661 -0.571125 8 1 0 1.961616 -2.752577 -0.955632 9 1 0 0.858725 -2.650243 0.427020 10 1 0 0.225492 -2.505782 -1.227525 11 1 0 1.442473 -0.372846 -1.541567 12 1 0 3.472562 -0.516111 -0.153909 13 1 0 3.290195 0.054725 2.225878 14 1 0 1.046430 0.081921 3.352368 15 1 0 -1.009322 0.136293 2.013179 16 6 0 -0.083337 1.461894 -0.507186 17 1 0 -0.125033 1.474582 -1.603716 18 1 0 -0.980993 1.964024 -0.128338 19 1 0 0.787696 2.045241 -0.189273 20 1 0 -0.870974 -0.528496 -0.354584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514648 0.000000 3 C 2.492648 1.343217 0.000000 4 C 2.879522 2.441516 1.465436 0.000000 5 C 2.541703 2.845514 2.441516 1.343217 0.000000 6 C 1.553530 2.541703 2.879522 2.492648 1.514648 7 C 2.567606 3.292523 3.626178 3.345439 2.495636 8 H 3.524076 4.234219 4.331910 3.722238 2.721210 9 H 2.825602 3.033463 3.239993 3.207177 2.779099 10 H 2.820169 3.757378 4.389897 4.314724 3.456975 11 H 2.155379 3.437203 3.844711 3.316590 2.138560 12 H 3.508302 3.932939 3.438848 2.116436 1.088614 13 H 3.953571 3.398861 2.203446 1.087859 2.117030 14 H 3.490015 2.117030 1.087859 2.203446 3.398861 15 H 2.240813 1.088614 2.116436 3.438848 3.932939 16 C 1.544163 2.495636 3.345439 3.626178 3.292523 17 H 2.188868 3.456975 4.314724 4.389897 3.757378 18 H 2.192198 2.721210 3.722238 4.331910 4.234219 19 H 2.185775 2.779099 3.207177 3.239993 3.033463 20 H 1.099620 2.138560 3.316590 3.844711 3.437203 6 7 8 9 10 6 C 0.000000 7 C 1.544163 0.000000 8 H 2.192198 1.096105 0.000000 9 H 2.185775 1.095473 1.771600 0.000000 10 H 2.188868 1.097395 1.774531 1.777463 0.000000 11 H 1.099620 2.145999 2.505184 3.066371 2.475698 12 H 2.240813 2.994479 2.815581 3.424054 3.956629 13 H 3.490015 4.251689 4.446130 4.057682 5.279640 14 H 3.953571 4.564043 5.237442 4.007195 5.324056 15 H 3.508302 4.084327 5.097634 3.710833 4.359758 16 C 2.567606 3.886203 4.705816 4.320868 4.044345 17 H 2.820169 4.044345 4.758465 4.701686 4.013439 18 H 3.524076 4.705816 5.620470 4.998444 4.758465 19 H 2.825602 4.320868 4.998444 4.736289 4.701686 20 H 2.155379 2.600829 3.651214 2.846854 2.423619 11 12 13 14 15 11 H 0.000000 12 H 2.463206 0.000000 13 H 4.217883 2.454078 0.000000 14 H 4.930949 4.305547 2.510816 0.000000 15 H 4.348188 5.020875 4.305547 2.454078 0.000000 16 C 2.600829 4.084327 4.564043 4.251689 2.994479 17 H 2.423619 4.359758 5.324056 5.279640 3.956629 18 H 3.651214 5.097634 5.237442 4.446130 2.815581 19 H 2.846854 3.710833 4.007195 4.057682 3.424054 20 H 2.604840 4.348188 4.930949 4.217883 2.463206 16 17 18 19 20 16 C 0.000000 17 H 1.097395 0.000000 18 H 1.096105 1.774531 0.000000 19 H 1.095473 1.777463 1.771600 0.000000 20 H 2.145999 2.475698 2.505184 3.066371 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717546 -0.297474 -0.783348 2 6 0 1.420832 -0.073994 0.539379 3 6 0 0.732443 0.020080 1.688945 4 6 0 -0.732443 -0.020080 1.688945 5 6 0 -1.420832 0.073994 0.539379 6 6 0 -0.717546 0.297474 -0.783348 7 6 0 -0.717546 1.805760 -1.114276 8 1 0 -1.736604 2.209441 -1.117468 9 1 0 -0.137027 2.364177 -0.371828 10 1 0 -0.277829 1.987394 -2.103181 11 1 0 -1.285092 -0.211747 -1.575655 12 1 0 -2.509435 0.070923 0.542945 13 1 0 -1.250083 -0.115511 2.640985 14 1 0 1.250083 0.115511 2.640985 15 1 0 2.509435 -0.070923 0.542945 16 6 0 0.717546 -1.805760 -1.114276 17 1 0 0.277829 -1.987394 -2.103181 18 1 0 1.736604 -2.209441 -1.117468 19 1 0 0.137027 -2.364177 -0.371828 20 1 0 1.285092 0.211747 -1.575655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3574250 2.2847019 1.6344066 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7617711768 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000179 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.047538837 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017978 0.000047474 -0.000090526 2 6 -0.000115793 0.000029455 0.000079446 3 6 0.000182490 0.000002973 -0.000046163 4 6 -0.000145946 0.000007101 0.000118709 5 6 0.000135742 -0.000023956 -0.000039843 6 6 -0.000077236 -0.000063811 -0.000027110 7 6 0.000019713 0.000025434 0.000013374 8 1 -0.000025194 0.000007512 0.000009024 9 1 -0.000000858 -0.000004395 -0.000020334 10 1 0.000015602 0.000004527 0.000011149 11 1 -0.000003692 -0.000005792 0.000028308 12 1 -0.000031630 0.000009111 0.000018867 13 1 -0.000001011 0.000022570 -0.000051449 14 1 -0.000037628 -0.000033222 -0.000025256 15 1 0.000034953 -0.000008194 -0.000012270 16 6 0.000001525 -0.000019579 0.000028787 17 1 -0.000000061 -0.000000243 0.000019702 18 1 0.000023118 -0.000008085 -0.000013147 19 1 -0.000016059 -0.000000269 -0.000013249 20 1 0.000023986 0.000011387 0.000011980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182490 RMS 0.000050019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107512 RMS 0.000020263 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.50D-07 DEPred=-5.70D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.49D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00257 0.00280 0.00442 0.01283 0.01326 Eigenvalues --- 0.01587 0.02086 0.02675 0.02863 0.03911 Eigenvalues --- 0.04518 0.04709 0.05414 0.05461 0.05494 Eigenvalues --- 0.05495 0.05615 0.05627 0.06265 0.13457 Eigenvalues --- 0.14335 0.15419 0.15970 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16287 Eigenvalues --- 0.16622 0.17600 0.21052 0.21990 0.27051 Eigenvalues --- 0.28490 0.28657 0.30233 0.31134 0.31875 Eigenvalues --- 0.31967 0.32112 0.32137 0.32150 0.32155 Eigenvalues --- 0.32427 0.32771 0.33241 0.33262 0.33267 Eigenvalues --- 0.35946 0.39090 0.53700 0.57338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.41390096D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68990 -0.62138 -0.07927 0.01074 Iteration 1 RMS(Cart)= 0.00103154 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 3.06D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86227 0.00004 0.00024 0.00001 0.00025 2.86252 R2 2.93575 -0.00000 -0.00013 0.00002 -0.00011 2.93564 R3 2.91805 -0.00004 -0.00023 -0.00001 -0.00024 2.91781 R4 2.07798 -0.00003 -0.00003 -0.00005 -0.00008 2.07791 R5 2.53831 0.00003 -0.00001 0.00005 0.00005 2.53836 R6 2.05718 -0.00004 0.00003 -0.00012 -0.00009 2.05710 R7 2.76927 -0.00011 -0.00037 -0.00003 -0.00040 2.76887 R8 2.05576 -0.00003 0.00002 -0.00007 -0.00005 2.05571 R9 2.53831 0.00003 -0.00001 0.00005 0.00005 2.53836 R10 2.05576 -0.00003 0.00002 -0.00007 -0.00005 2.05571 R11 2.86227 0.00004 0.00024 0.00001 0.00025 2.86252 R12 2.05718 -0.00004 0.00003 -0.00012 -0.00009 2.05710 R13 2.91805 -0.00004 -0.00023 -0.00001 -0.00024 2.91781 R14 2.07798 -0.00003 -0.00003 -0.00005 -0.00008 2.07791 R15 2.07134 -0.00003 0.00006 -0.00011 -0.00005 2.07129 R16 2.07014 -0.00002 0.00000 -0.00004 -0.00004 2.07011 R17 2.07378 -0.00002 0.00005 -0.00007 -0.00002 2.07376 R18 2.07378 -0.00002 0.00005 -0.00007 -0.00002 2.07376 R19 2.07134 -0.00003 0.00006 -0.00011 -0.00005 2.07129 R20 2.07014 -0.00002 0.00000 -0.00004 -0.00004 2.07011 A1 1.95241 -0.00000 -0.00039 0.00010 -0.00029 1.95212 A2 1.90845 -0.00000 0.00019 -0.00005 0.00014 1.90859 A3 1.89785 -0.00000 -0.00017 0.00004 -0.00013 1.89772 A4 1.95419 0.00001 0.00005 0.00008 0.00013 1.95432 A5 1.87490 -0.00001 0.00021 -0.00018 0.00003 1.87493 A6 1.87330 0.00000 0.00012 0.00000 0.00012 1.87342 A7 2.11737 -0.00003 -0.00002 -0.00025 -0.00026 2.11710 A8 2.05736 0.00002 -0.00009 0.00024 0.00015 2.05752 A9 2.10538 0.00001 0.00013 0.00001 0.00015 2.10553 A10 2.10642 0.00003 -0.00008 0.00012 0.00004 2.10647 A11 2.10745 -0.00005 0.00008 -0.00032 -0.00024 2.10721 A12 2.06924 0.00002 0.00000 0.00020 0.00020 2.06944 A13 2.10642 0.00003 -0.00008 0.00012 0.00004 2.10647 A14 2.06924 0.00002 0.00000 0.00020 0.00020 2.06944 A15 2.10745 -0.00005 0.00008 -0.00032 -0.00024 2.10721 A16 2.11737 -0.00003 -0.00002 -0.00025 -0.00026 2.11710 A17 2.10538 0.00001 0.00013 0.00001 0.00015 2.10553 A18 2.05736 0.00002 -0.00009 0.00024 0.00015 2.05752 A19 1.95241 -0.00000 -0.00039 0.00010 -0.00029 1.95212 A20 1.95419 0.00001 0.00005 0.00008 0.00013 1.95432 A21 1.87490 -0.00001 0.00021 -0.00018 0.00003 1.87493 A22 1.90845 -0.00000 0.00019 -0.00005 0.00014 1.90859 A23 1.89785 -0.00000 -0.00017 0.00004 -0.00013 1.89772 A24 1.87330 0.00000 0.00012 0.00000 0.00012 1.87342 A25 1.93944 0.00000 0.00020 -0.00014 0.00006 1.93951 A26 1.93121 0.00002 0.00008 0.00009 0.00017 1.93138 A27 1.93349 -0.00000 0.00010 -0.00009 0.00001 1.93350 A28 1.88275 -0.00001 -0.00006 0.00001 -0.00004 1.88271 A29 1.88488 -0.00000 -0.00025 0.00011 -0.00014 1.88474 A30 1.89023 -0.00001 -0.00011 0.00003 -0.00008 1.89016 A31 1.93349 -0.00000 0.00010 -0.00009 0.00001 1.93350 A32 1.93944 0.00000 0.00020 -0.00014 0.00006 1.93951 A33 1.93121 0.00002 0.00008 0.00009 0.00017 1.93138 A34 1.88488 -0.00000 -0.00025 0.00011 -0.00014 1.88474 A35 1.89023 -0.00001 -0.00011 0.00003 -0.00008 1.89016 A36 1.88275 -0.00001 -0.00006 0.00001 -0.00004 1.88271 D1 0.50520 0.00001 0.00101 -0.00007 0.00095 0.50615 D2 -2.72002 0.00001 0.00143 0.00002 0.00145 -2.71857 D3 -1.66976 -0.00000 0.00108 -0.00020 0.00087 -1.66888 D4 1.38820 0.00000 0.00150 -0.00011 0.00138 1.38958 D5 2.57304 -0.00000 0.00093 -0.00020 0.00072 2.57377 D6 -0.65218 0.00000 0.00134 -0.00011 0.00123 -0.65095 D7 -0.69057 -0.00002 -0.00139 -0.00013 -0.00152 -0.69209 D8 1.45871 -0.00001 -0.00138 -0.00007 -0.00145 1.45726 D9 -2.77201 -0.00001 -0.00108 -0.00013 -0.00121 -2.77321 D10 1.45871 -0.00001 -0.00138 -0.00007 -0.00145 1.45726 D11 -2.67521 -0.00000 -0.00138 0.00000 -0.00138 -2.67658 D12 -0.62273 0.00000 -0.00108 -0.00006 -0.00114 -0.62387 D13 -2.77201 -0.00001 -0.00108 -0.00013 -0.00121 -2.77321 D14 -0.62273 0.00000 -0.00108 -0.00006 -0.00114 -0.62387 D15 1.42974 0.00000 -0.00078 -0.00012 -0.00090 1.42885 D16 -3.06999 0.00001 -0.00003 0.00003 0.00001 -3.06999 D17 -0.97463 0.00000 -0.00013 0.00001 -0.00012 -0.97475 D18 1.11653 0.00001 -0.00001 -0.00000 -0.00002 1.11652 D19 1.03927 0.00000 0.00030 -0.00011 0.00018 1.03945 D20 3.13463 -0.00000 0.00019 -0.00013 0.00006 3.13469 D21 -1.05739 -0.00000 0.00031 -0.00015 0.00016 -1.05723 D22 -1.01416 0.00000 -0.00006 0.00006 -0.00001 -1.01416 D23 1.08120 -0.00000 -0.00017 0.00004 -0.00013 1.08108 D24 -3.11081 0.00000 -0.00005 0.00002 -0.00003 -3.11084 D25 -0.05711 0.00001 0.00010 0.00024 0.00034 -0.05677 D26 3.07140 0.00001 0.00061 0.00015 0.00076 3.07216 D27 -3.11278 0.00000 -0.00032 0.00014 -0.00018 -3.11296 D28 0.01572 0.00001 0.00019 0.00005 0.00024 0.01596 D29 -0.19580 -0.00001 -0.00071 -0.00034 -0.00105 -0.19685 D30 2.95860 -0.00002 -0.00121 -0.00024 -0.00145 2.95714 D31 2.95860 -0.00002 -0.00121 -0.00024 -0.00145 2.95714 D32 -0.17019 -0.00002 -0.00172 -0.00014 -0.00186 -0.17205 D33 -0.05711 0.00001 0.00010 0.00024 0.00034 -0.05677 D34 -3.11278 0.00000 -0.00032 0.00014 -0.00018 -3.11296 D35 3.07140 0.00001 0.00061 0.00015 0.00076 3.07216 D36 0.01572 0.00001 0.00019 0.00005 0.00024 0.01596 D37 0.50520 0.00001 0.00101 -0.00007 0.00095 0.50615 D38 -1.66976 -0.00000 0.00108 -0.00020 0.00087 -1.66888 D39 2.57304 -0.00000 0.00093 -0.00020 0.00072 2.57377 D40 -2.72002 0.00001 0.00143 0.00002 0.00145 -2.71857 D41 1.38820 0.00000 0.00150 -0.00011 0.00138 1.38958 D42 -0.65218 0.00000 0.00134 -0.00011 0.00123 -0.65095 D43 3.13463 -0.00000 0.00019 -0.00013 0.00006 3.13469 D44 -1.05739 -0.00000 0.00031 -0.00015 0.00016 -1.05723 D45 1.03927 0.00000 0.00030 -0.00011 0.00018 1.03945 D46 -0.97463 0.00000 -0.00013 0.00001 -0.00012 -0.97475 D47 1.11653 0.00001 -0.00001 -0.00000 -0.00002 1.11652 D48 -3.06999 0.00001 -0.00003 0.00003 0.00001 -3.06999 D49 1.08120 -0.00000 -0.00017 0.00004 -0.00013 1.08108 D50 -3.11081 0.00000 -0.00005 0.00002 -0.00003 -3.11084 D51 -1.01416 0.00000 -0.00006 0.00006 -0.00001 -1.01416 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-2.204664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008886 0.013942 0.020432 2 6 0 -0.037791 0.027061 1.534435 3 6 0 1.087549 0.005391 2.267536 4 6 0 2.398528 -0.103228 1.622232 5 6 0 2.497456 -0.407865 0.317737 6 6 0 1.269773 -0.720330 -0.512753 7 6 0 1.066582 -2.249861 -0.570238 8 1 0 1.961270 -2.753061 -0.954574 9 1 0 0.858611 -2.649916 0.428123 10 1 0 0.225222 -2.506479 -1.226374 11 1 0 1.442098 -0.373728 -1.541950 12 1 0 3.472371 -0.514437 -0.154666 13 1 0 3.289906 0.056591 2.224965 14 1 0 1.046086 0.079880 3.352025 15 1 0 -1.009622 0.134484 2.012960 16 6 0 -0.082519 1.462257 -0.506904 17 1 0 -0.124036 1.475479 -1.603424 18 1 0 -0.980001 1.964687 -0.128113 19 1 0 0.788673 2.045151 -0.188662 20 1 0 -0.871149 -0.527765 -0.355292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514779 0.000000 3 C 2.492602 1.343241 0.000000 4 C 2.879215 2.441380 1.465224 0.000000 5 C 2.541514 2.845522 2.441380 1.343241 0.000000 6 C 1.553473 2.541514 2.879215 2.492602 1.514779 7 C 2.567570 3.291453 3.624853 3.345002 2.495767 8 H 3.524024 4.233260 4.330640 3.721927 2.721437 9 H 2.825665 3.032106 3.238288 3.206690 2.779351 10 H 2.820256 3.756337 4.388679 4.314328 3.457096 11 H 2.155324 3.437274 3.844687 3.316621 2.138547 12 H 3.507930 3.932877 3.438701 2.116506 1.088568 13 H 3.953084 3.398716 2.203364 1.087834 2.116887 14 H 3.489934 2.116887 1.087834 2.203364 3.398716 15 H 2.240995 1.088568 2.116506 3.438701 3.932877 16 C 1.544039 2.495767 3.345002 3.624853 3.291453 17 H 2.188759 3.457096 4.314328 4.388679 3.756337 18 H 2.192115 2.721437 3.721927 4.330640 4.233260 19 H 2.185772 2.779351 3.206690 3.238288 3.032106 20 H 1.099580 2.138547 3.316621 3.844687 3.437274 6 7 8 9 10 6 C 0.000000 7 C 1.544039 0.000000 8 H 2.192115 1.096080 0.000000 9 H 2.185772 1.095454 1.771538 0.000000 10 H 2.188759 1.097385 1.774414 1.777390 0.000000 11 H 1.099580 2.145952 2.505150 3.066378 2.475682 12 H 2.240995 2.995366 2.816862 3.425150 3.957368 13 H 3.489934 4.251594 4.446222 4.057711 5.279522 14 H 3.953084 4.562045 5.235448 4.004514 5.322105 15 H 3.507930 4.082724 5.096114 3.708758 4.358074 16 C 2.567570 3.886421 4.705995 4.320876 4.045146 17 H 2.820256 4.045146 4.759208 4.702303 4.014989 18 H 3.524024 4.705995 5.620610 4.998445 4.759208 19 H 2.825665 4.320876 4.998445 4.735923 4.702303 20 H 2.155324 2.601273 3.651532 2.847689 2.424071 11 12 13 14 15 11 H 0.000000 12 H 2.462999 0.000000 13 H 4.217727 2.453979 0.000000 14 H 4.930880 4.305456 2.511082 0.000000 15 H 4.348172 5.020753 4.305456 2.453979 0.000000 16 C 2.601273 4.082724 4.562045 4.251594 2.995366 17 H 2.424071 4.358074 5.322105 5.279522 3.957368 18 H 3.651532 5.096114 5.235448 4.446222 2.816862 19 H 2.847689 3.708758 4.004514 4.057711 3.425150 20 H 2.604419 4.348172 4.930880 4.217727 2.462999 16 17 18 19 20 16 C 0.000000 17 H 1.097385 0.000000 18 H 1.096080 1.774414 0.000000 19 H 1.095454 1.777390 1.771538 0.000000 20 H 2.145952 2.475682 2.505150 3.066378 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717497 -0.297519 -0.783587 2 6 0 1.420890 -0.072938 0.539045 3 6 0 0.732313 0.020932 1.688544 4 6 0 -0.732313 -0.020932 1.688544 5 6 0 -1.420890 0.072938 0.539045 6 6 0 -0.717497 0.297519 -0.783587 7 6 0 -0.717497 1.805897 -1.113511 8 1 0 -1.736521 2.209595 -1.116639 9 1 0 -0.137093 2.363990 -0.370757 10 1 0 -0.277730 1.988190 -2.102262 11 1 0 -1.284953 -0.211293 -1.576166 12 1 0 -2.509444 0.068435 0.542499 13 1 0 -1.249998 -0.117846 2.640381 14 1 0 1.249998 0.117846 2.640381 15 1 0 2.509444 -0.068435 0.542499 16 6 0 0.717497 -1.805897 -1.113511 17 1 0 0.277730 -1.988190 -2.102262 18 1 0 1.736521 -2.209595 -1.116639 19 1 0 0.137093 -2.363990 -0.370757 20 1 0 1.284953 0.211293 -1.576166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576232 2.2845994 1.6352117 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7807477137 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000141 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.047539061 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013260 0.000005521 0.000004112 2 6 -0.000060066 0.000011753 0.000001430 3 6 0.000030272 -0.000000733 0.000007385 4 6 -0.000012440 0.000005649 0.000028014 5 6 0.000038544 -0.000017686 -0.000044155 6 6 -0.000004113 -0.000002999 0.000014046 7 6 -0.000001153 -0.000024190 -0.000007621 8 1 -0.000005327 0.000008387 0.000005872 9 1 0.000000126 0.000002866 -0.000005660 10 1 0.000003189 0.000005307 0.000006720 11 1 -0.000008609 -0.000001841 0.000003002 12 1 -0.000008073 0.000001917 0.000013851 13 1 0.000004523 0.000003260 -0.000014742 14 1 -0.000014028 -0.000005881 -0.000004127 15 1 0.000016027 0.000000276 0.000001939 16 6 -0.000007996 0.000021667 -0.000010542 17 1 0.000003983 -0.000003330 0.000007519 18 1 0.000008772 -0.000007438 0.000000967 19 1 -0.000004240 -0.000004000 -0.000002508 20 1 0.000007351 0.000001494 -0.000005500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060066 RMS 0.000014651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019687 RMS 0.000006641 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.24D-07 DEPred=-2.20D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.48D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00257 0.00284 0.00426 0.01274 0.01326 Eigenvalues --- 0.01587 0.02065 0.02674 0.02863 0.03912 Eigenvalues --- 0.04531 0.04708 0.05350 0.05461 0.05493 Eigenvalues --- 0.05495 0.05627 0.05655 0.06272 0.13129 Eigenvalues --- 0.13626 0.15417 0.15957 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16457 Eigenvalues --- 0.16741 0.17598 0.20502 0.21989 0.27436 Eigenvalues --- 0.28639 0.28657 0.30232 0.31212 0.31875 Eigenvalues --- 0.32007 0.32112 0.32137 0.32139 0.32150 Eigenvalues --- 0.32288 0.32619 0.33218 0.33262 0.33267 Eigenvalues --- 0.33912 0.39249 0.53699 0.57037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.30731541D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.23829 -0.31060 0.07232 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014830 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.57D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86252 0.00000 0.00004 -0.00002 0.00002 2.86254 R2 2.93564 0.00001 -0.00002 0.00002 0.00000 2.93564 R3 2.91781 0.00001 -0.00004 0.00004 0.00001 2.91782 R4 2.07791 -0.00000 -0.00002 0.00000 -0.00001 2.07789 R5 2.53836 0.00002 0.00001 0.00003 0.00004 2.53840 R6 2.05710 -0.00001 -0.00002 -0.00002 -0.00004 2.05705 R7 2.76887 0.00001 -0.00007 0.00005 -0.00001 2.76886 R8 2.05571 -0.00000 -0.00001 0.00000 -0.00001 2.05570 R9 2.53836 0.00002 0.00001 0.00003 0.00004 2.53840 R10 2.05571 -0.00000 -0.00001 0.00000 -0.00001 2.05570 R11 2.86252 0.00000 0.00004 -0.00002 0.00002 2.86254 R12 2.05710 -0.00001 -0.00002 -0.00002 -0.00004 2.05705 R13 2.91781 0.00001 -0.00004 0.00004 0.00001 2.91782 R14 2.07791 -0.00000 -0.00002 0.00000 -0.00001 2.07789 R15 2.07129 -0.00001 -0.00002 -0.00001 -0.00003 2.07126 R16 2.07011 -0.00001 -0.00001 -0.00001 -0.00002 2.07009 R17 2.07376 -0.00001 -0.00001 -0.00002 -0.00002 2.07373 R18 2.07376 -0.00001 -0.00001 -0.00002 -0.00002 2.07373 R19 2.07129 -0.00001 -0.00002 -0.00001 -0.00003 2.07126 R20 2.07011 -0.00001 -0.00001 -0.00001 -0.00002 2.07009 A1 1.95212 0.00001 -0.00004 0.00003 -0.00001 1.95211 A2 1.90859 -0.00000 0.00002 0.00001 0.00003 1.90862 A3 1.89772 -0.00000 -0.00001 0.00003 0.00002 1.89774 A4 1.95432 0.00000 0.00002 0.00004 0.00007 1.95439 A5 1.87493 -0.00001 -0.00001 -0.00007 -0.00009 1.87484 A6 1.87342 -0.00000 0.00001 -0.00004 -0.00003 1.87339 A7 2.11710 -0.00001 -0.00006 -0.00005 -0.00011 2.11699 A8 2.05752 0.00002 0.00004 0.00008 0.00012 2.05764 A9 2.10553 -0.00000 0.00002 -0.00003 -0.00000 2.10553 A10 2.10647 0.00001 0.00002 0.00002 0.00003 2.10650 A11 2.10721 -0.00002 -0.00006 -0.00005 -0.00011 2.10709 A12 2.06944 0.00001 0.00005 0.00003 0.00008 2.06952 A13 2.10647 0.00001 0.00002 0.00002 0.00003 2.10650 A14 2.06944 0.00001 0.00005 0.00003 0.00008 2.06952 A15 2.10721 -0.00002 -0.00006 -0.00005 -0.00011 2.10709 A16 2.11710 -0.00001 -0.00006 -0.00005 -0.00011 2.11699 A17 2.10553 -0.00000 0.00002 -0.00003 -0.00000 2.10553 A18 2.05752 0.00002 0.00004 0.00008 0.00012 2.05764 A19 1.95212 0.00001 -0.00004 0.00003 -0.00001 1.95211 A20 1.95432 0.00000 0.00002 0.00004 0.00007 1.95439 A21 1.87493 -0.00001 -0.00001 -0.00007 -0.00009 1.87484 A22 1.90859 -0.00000 0.00002 0.00001 0.00003 1.90862 A23 1.89772 -0.00000 -0.00001 0.00003 0.00002 1.89774 A24 1.87342 -0.00000 0.00001 -0.00004 -0.00003 1.87339 A25 1.93951 -0.00001 -0.00000 -0.00004 -0.00005 1.93946 A26 1.93138 0.00000 0.00003 -0.00001 0.00001 1.93139 A27 1.93350 -0.00000 0.00000 -0.00001 -0.00001 1.93349 A28 1.88271 0.00000 -0.00001 0.00001 0.00001 1.88271 A29 1.88474 0.00001 -0.00001 0.00005 0.00004 1.88478 A30 1.89016 0.00000 -0.00001 0.00001 0.00000 1.89016 A31 1.93350 -0.00000 0.00000 -0.00001 -0.00001 1.93349 A32 1.93951 -0.00001 -0.00000 -0.00004 -0.00005 1.93946 A33 1.93138 0.00000 0.00003 -0.00001 0.00001 1.93139 A34 1.88474 0.00001 -0.00001 0.00005 0.00004 1.88478 A35 1.89016 0.00000 -0.00001 0.00001 0.00000 1.89016 A36 1.88271 0.00000 -0.00001 0.00001 0.00001 1.88271 D1 0.50615 -0.00000 0.00013 -0.00000 0.00013 0.50627 D2 -2.71857 0.00000 0.00022 0.00001 0.00023 -2.71834 D3 -1.66888 -0.00001 0.00011 -0.00008 0.00003 -1.66886 D4 1.38958 -0.00000 0.00020 -0.00007 0.00013 1.38971 D5 2.57377 -0.00000 0.00009 -0.00006 0.00003 2.57380 D6 -0.65095 -0.00000 0.00017 -0.00004 0.00014 -0.65081 D7 -0.69209 -0.00001 -0.00023 -0.00005 -0.00028 -0.69237 D8 1.45726 -0.00000 -0.00021 0.00002 -0.00019 1.45706 D9 -2.77321 -0.00001 -0.00019 -0.00006 -0.00025 -2.77346 D10 1.45726 -0.00000 -0.00021 0.00002 -0.00019 1.45706 D11 -2.67658 0.00000 -0.00019 0.00008 -0.00011 -2.67669 D12 -0.62387 -0.00000 -0.00017 0.00000 -0.00016 -0.62403 D13 -2.77321 -0.00001 -0.00019 -0.00006 -0.00025 -2.77346 D14 -0.62387 -0.00000 -0.00017 0.00000 -0.00016 -0.62403 D15 1.42885 -0.00000 -0.00015 -0.00007 -0.00021 1.42863 D16 -3.06999 0.00000 -0.00004 0.00005 0.00001 -3.06998 D17 -0.97475 0.00000 -0.00005 0.00007 0.00002 -0.97473 D18 1.11652 0.00000 -0.00004 0.00005 0.00000 1.11652 D19 1.03945 -0.00001 -0.00003 -0.00002 -0.00005 1.03940 D20 3.13469 -0.00000 -0.00004 0.00000 -0.00004 3.13465 D21 -1.05723 -0.00001 -0.00003 -0.00002 -0.00006 -1.05728 D22 -1.01416 0.00000 -0.00003 0.00007 0.00004 -1.01413 D23 1.08108 0.00000 -0.00005 0.00009 0.00004 1.08112 D24 -3.11084 0.00000 -0.00004 0.00007 0.00003 -3.11081 D25 -0.05677 0.00000 0.00007 0.00004 0.00011 -0.05666 D26 3.07216 0.00000 0.00012 0.00004 0.00017 3.07232 D27 -3.11296 -0.00000 -0.00002 0.00002 -0.00000 -3.11296 D28 0.01596 0.00000 0.00004 0.00002 0.00005 0.01602 D29 -0.19685 -0.00000 -0.00017 -0.00006 -0.00024 -0.19709 D30 2.95714 -0.00000 -0.00023 -0.00006 -0.00029 2.95685 D31 2.95714 -0.00000 -0.00023 -0.00006 -0.00029 2.95685 D32 -0.17205 -0.00001 -0.00029 -0.00006 -0.00035 -0.17239 D33 -0.05677 0.00000 0.00007 0.00004 0.00011 -0.05666 D34 -3.11296 -0.00000 -0.00002 0.00002 -0.00000 -3.11296 D35 3.07216 0.00000 0.00012 0.00004 0.00017 3.07232 D36 0.01596 0.00000 0.00004 0.00002 0.00005 0.01602 D37 0.50615 -0.00000 0.00013 -0.00000 0.00013 0.50627 D38 -1.66888 -0.00001 0.00011 -0.00008 0.00003 -1.66886 D39 2.57377 -0.00000 0.00009 -0.00006 0.00003 2.57380 D40 -2.71857 0.00000 0.00022 0.00001 0.00023 -2.71834 D41 1.38958 -0.00000 0.00020 -0.00007 0.00013 1.38971 D42 -0.65095 -0.00000 0.00017 -0.00004 0.00014 -0.65081 D43 3.13469 -0.00000 -0.00004 0.00000 -0.00004 3.13465 D44 -1.05723 -0.00001 -0.00003 -0.00002 -0.00006 -1.05728 D45 1.03945 -0.00001 -0.00003 -0.00002 -0.00005 1.03940 D46 -0.97475 0.00000 -0.00005 0.00007 0.00002 -0.97473 D47 1.11652 0.00000 -0.00004 0.00005 0.00000 1.11652 D48 -3.06999 0.00000 -0.00004 0.00005 0.00001 -3.06998 D49 1.08108 0.00000 -0.00005 0.00009 0.00004 1.08112 D50 -3.11084 0.00000 -0.00004 0.00007 0.00003 -3.11081 D51 -1.01416 0.00000 -0.00003 0.00007 0.00004 -1.01413 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.651193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5535 -DE/DX = 0.0 ! ! R3 R(1,16) 1.544 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4652 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,7) 1.544 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0961 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0955 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0974 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0961 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8483 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.3542 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7311 -DE/DX = 0.0 ! ! A4 A(6,1,16) 111.9743 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.4254 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.3392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3011 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.8871 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.638 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6917 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7341 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.5703 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6917 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.5703 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.7341 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3011 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.638 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.8871 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.8483 -DE/DX = 0.0 ! ! A20 A(1,6,7) 111.9743 -DE/DX = 0.0 ! ! A21 A(1,6,11) 107.4254 -DE/DX = 0.0 ! ! A22 A(5,6,7) 109.3542 -DE/DX = 0.0 ! ! A23 A(5,6,11) 108.7311 -DE/DX = 0.0 ! ! A24 A(7,6,11) 107.3392 -DE/DX = 0.0 ! ! A25 A(6,7,8) 111.1256 -DE/DX = 0.0 ! ! A26 A(6,7,9) 110.6597 -DE/DX = 0.0 ! ! A27 A(6,7,10) 110.7813 -DE/DX = 0.0 ! ! A28 A(8,7,9) 107.8711 -DE/DX = 0.0 ! ! A29 A(8,7,10) 107.9878 -DE/DX = 0.0 ! ! A30 A(9,7,10) 108.298 -DE/DX = 0.0 ! ! A31 A(1,16,17) 110.7813 -DE/DX = 0.0 ! ! A32 A(1,16,18) 111.1256 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.6597 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.9878 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.298 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.8711 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -155.7626 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -95.62 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 79.6173 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 147.4661 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) -37.2966 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -39.6538 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 83.4946 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -158.8935 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 83.4946 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -153.357 -DE/DX = 0.0 ! ! D12 D(16,1,6,11) -35.7451 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -158.8935 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -35.7451 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) 81.8668 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -175.8973 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) -55.849 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 63.9718 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 59.5562 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) 179.6045 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) -60.5747 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) -58.1072 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 61.9411 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) -178.2382 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -3.2525 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 176.0216 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -178.3596 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) 0.9145 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -11.2786 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 169.4319 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 169.4319 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) -9.8576 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -3.2525 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -178.3596 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0216 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.9145 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 29.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -95.62 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 147.4661 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -155.7626 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) 79.6173 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) -37.2966 -DE/DX = 0.0 ! ! D43 D(1,6,7,8) 179.6045 -DE/DX = 0.0 ! ! D44 D(1,6,7,9) -60.5747 -DE/DX = 0.0 ! ! D45 D(1,6,7,10) 59.5562 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -55.849 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) 63.9718 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) -175.8973 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) 61.9411 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) -178.2382 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) -58.1072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008886 0.013942 0.020432 2 6 0 -0.037791 0.027061 1.534435 3 6 0 1.087549 0.005391 2.267536 4 6 0 2.398528 -0.103228 1.622232 5 6 0 2.497456 -0.407865 0.317737 6 6 0 1.269773 -0.720330 -0.512753 7 6 0 1.066582 -2.249861 -0.570238 8 1 0 1.961270 -2.753061 -0.954574 9 1 0 0.858611 -2.649916 0.428123 10 1 0 0.225222 -2.506479 -1.226374 11 1 0 1.442098 -0.373728 -1.541950 12 1 0 3.472371 -0.514437 -0.154666 13 1 0 3.289906 0.056591 2.224965 14 1 0 1.046086 0.079880 3.352025 15 1 0 -1.009622 0.134484 2.012960 16 6 0 -0.082519 1.462257 -0.506904 17 1 0 -0.124036 1.475479 -1.603424 18 1 0 -0.980001 1.964687 -0.128113 19 1 0 0.788673 2.045151 -0.188662 20 1 0 -0.871149 -0.527765 -0.355292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514779 0.000000 3 C 2.492602 1.343241 0.000000 4 C 2.879215 2.441380 1.465224 0.000000 5 C 2.541514 2.845522 2.441380 1.343241 0.000000 6 C 1.553473 2.541514 2.879215 2.492602 1.514779 7 C 2.567570 3.291453 3.624853 3.345002 2.495767 8 H 3.524024 4.233260 4.330640 3.721927 2.721437 9 H 2.825665 3.032106 3.238288 3.206690 2.779351 10 H 2.820256 3.756337 4.388679 4.314328 3.457096 11 H 2.155324 3.437274 3.844687 3.316621 2.138547 12 H 3.507930 3.932877 3.438701 2.116506 1.088568 13 H 3.953084 3.398716 2.203364 1.087834 2.116887 14 H 3.489934 2.116887 1.087834 2.203364 3.398716 15 H 2.240995 1.088568 2.116506 3.438701 3.932877 16 C 1.544039 2.495767 3.345002 3.624853 3.291453 17 H 2.188759 3.457096 4.314328 4.388679 3.756337 18 H 2.192115 2.721437 3.721927 4.330640 4.233260 19 H 2.185772 2.779351 3.206690 3.238288 3.032106 20 H 1.099580 2.138547 3.316621 3.844687 3.437274 6 7 8 9 10 6 C 0.000000 7 C 1.544039 0.000000 8 H 2.192115 1.096080 0.000000 9 H 2.185772 1.095454 1.771538 0.000000 10 H 2.188759 1.097385 1.774414 1.777390 0.000000 11 H 1.099580 2.145952 2.505150 3.066378 2.475682 12 H 2.240995 2.995366 2.816862 3.425150 3.957368 13 H 3.489934 4.251594 4.446222 4.057711 5.279522 14 H 3.953084 4.562045 5.235448 4.004514 5.322105 15 H 3.507930 4.082724 5.096114 3.708758 4.358074 16 C 2.567570 3.886421 4.705995 4.320876 4.045146 17 H 2.820256 4.045146 4.759208 4.702303 4.014989 18 H 3.524024 4.705995 5.620610 4.998445 4.759208 19 H 2.825665 4.320876 4.998445 4.735923 4.702303 20 H 2.155324 2.601273 3.651532 2.847689 2.424071 11 12 13 14 15 11 H 0.000000 12 H 2.462999 0.000000 13 H 4.217727 2.453979 0.000000 14 H 4.930880 4.305456 2.511082 0.000000 15 H 4.348172 5.020753 4.305456 2.453979 0.000000 16 C 2.601273 4.082724 4.562045 4.251594 2.995366 17 H 2.424071 4.358074 5.322105 5.279522 3.957368 18 H 3.651532 5.096114 5.235448 4.446222 2.816862 19 H 2.847689 3.708758 4.004514 4.057711 3.425150 20 H 2.604419 4.348172 4.930880 4.217727 2.462999 16 17 18 19 20 16 C 0.000000 17 H 1.097385 0.000000 18 H 1.096080 1.774414 0.000000 19 H 1.095454 1.777390 1.771538 0.000000 20 H 2.145952 2.475682 2.505150 3.066378 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717497 -0.297519 -0.783587 2 6 0 1.420890 -0.072938 0.539045 3 6 0 0.732313 0.020932 1.688544 4 6 0 -0.732313 -0.020932 1.688544 5 6 0 -1.420890 0.072938 0.539045 6 6 0 -0.717497 0.297519 -0.783587 7 6 0 -0.717497 1.805897 -1.113511 8 1 0 -1.736521 2.209595 -1.116639 9 1 0 -0.137093 2.363990 -0.370757 10 1 0 -0.277730 1.988190 -2.102262 11 1 0 -1.284953 -0.211293 -1.576166 12 1 0 -2.509444 0.068435 0.542499 13 1 0 -1.249998 -0.117846 2.640381 14 1 0 1.249998 0.117846 2.640381 15 1 0 2.509444 -0.068435 0.542499 16 6 0 0.717497 -1.805897 -1.113511 17 1 0 0.277730 -1.988190 -2.102262 18 1 0 1.736521 -2.209595 -1.116639 19 1 0 0.137093 -2.363990 -0.370757 20 1 0 1.284953 0.211293 -1.576166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576232 2.2845994 1.6352117 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18841 -10.18821 -10.17957 -10.17943 -10.17875 Alpha occ. eigenvalues -- -10.17857 -10.17115 -10.17115 -0.83943 -0.75900 Alpha occ. eigenvalues -- -0.75101 -0.69608 -0.63808 -0.58575 -0.57857 Alpha occ. eigenvalues -- -0.50250 -0.46546 -0.44146 -0.43660 -0.41725 Alpha occ. eigenvalues -- -0.40366 -0.39513 -0.37514 -0.36763 -0.34468 Alpha occ. eigenvalues -- -0.33455 -0.31505 -0.30100 -0.29900 -0.20622 Alpha virt. eigenvalues -- -0.01730 0.08339 0.10029 0.12480 0.12741 Alpha virt. eigenvalues -- 0.13698 0.16038 0.16734 0.17366 0.18102 Alpha virt. eigenvalues -- 0.18201 0.18392 0.19413 0.21589 0.22937 Alpha virt. eigenvalues -- 0.25326 0.26879 0.26936 0.27326 0.34340 Alpha virt. eigenvalues -- 0.44200 0.49319 0.49666 0.50446 0.51795 Alpha virt. eigenvalues -- 0.52729 0.54872 0.58081 0.58812 0.60727 Alpha virt. eigenvalues -- 0.62356 0.63201 0.64028 0.66232 0.68002 Alpha virt. eigenvalues -- 0.68234 0.69961 0.75039 0.76630 0.81390 Alpha virt. eigenvalues -- 0.81882 0.83522 0.84882 0.87421 0.87463 Alpha virt. eigenvalues -- 0.88417 0.89550 0.90151 0.91536 0.93641 Alpha virt. eigenvalues -- 0.94245 0.95951 0.96632 0.97968 0.98819 Alpha virt. eigenvalues -- 1.00435 1.03119 1.09662 1.16093 1.16931 Alpha virt. eigenvalues -- 1.21015 1.34869 1.36222 1.41217 1.44390 Alpha virt. eigenvalues -- 1.49536 1.51085 1.52810 1.57879 1.70383 Alpha virt. eigenvalues -- 1.71575 1.75347 1.76773 1.80873 1.84343 Alpha virt. eigenvalues -- 1.87439 1.87745 1.90121 1.94262 1.95408 Alpha virt. eigenvalues -- 1.98011 2.01179 2.02237 2.08351 2.13239 Alpha virt. eigenvalues -- 2.16877 2.17361 2.21254 2.24182 2.26376 Alpha virt. eigenvalues -- 2.27111 2.33114 2.38263 2.40230 2.40641 Alpha virt. eigenvalues -- 2.52182 2.52617 2.58307 2.63047 2.65283 Alpha virt. eigenvalues -- 2.69263 2.73092 2.75979 2.79049 2.96687 Alpha virt. eigenvalues -- 3.18522 4.11150 4.16554 4.20358 4.28919 Alpha virt. eigenvalues -- 4.34962 4.49418 4.50452 4.66915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953664 0.371230 -0.032794 -0.026031 -0.025168 0.372960 2 C 0.371230 4.967763 0.656397 -0.034305 -0.040933 -0.025168 3 C -0.032794 0.656397 4.835101 0.436856 -0.034305 -0.026031 4 C -0.026031 -0.034305 0.436856 4.835101 0.656397 -0.032794 5 C -0.025168 -0.040933 -0.034305 0.656397 4.967763 0.371230 6 C 0.372960 -0.025168 -0.026031 -0.032794 0.371230 4.953664 7 C -0.039856 -0.000501 0.000150 -0.006149 -0.051225 0.359391 8 H 0.004610 -0.000119 -0.000011 0.000044 -0.002410 -0.030372 9 H -0.007037 0.004698 0.002187 0.003142 -0.007096 -0.030872 10 H -0.004077 -0.000646 -0.000105 0.000141 0.005705 -0.028966 11 H -0.048747 0.004514 0.000695 0.003953 -0.037533 0.368686 12 H 0.004130 0.000336 0.005072 -0.038574 0.357500 -0.049380 13 H 0.000122 0.005758 -0.047311 0.360108 -0.048647 0.005864 14 H 0.005864 -0.048647 0.360108 -0.047311 0.005758 0.000122 15 H -0.049380 0.357500 -0.038574 0.005072 0.000336 0.004130 16 C 0.359391 -0.051225 -0.006149 0.000150 -0.000501 -0.039856 17 H -0.028966 0.005705 0.000141 -0.000105 -0.000646 -0.004077 18 H -0.030372 -0.002410 0.000044 -0.000011 -0.000119 0.004610 19 H -0.030872 -0.007096 0.003142 0.002187 0.004698 -0.007037 20 H 0.368686 -0.037533 0.003953 0.000695 0.004514 -0.048747 7 8 9 10 11 12 1 C -0.039856 0.004610 -0.007037 -0.004077 -0.048747 0.004130 2 C -0.000501 -0.000119 0.004698 -0.000646 0.004514 0.000336 3 C 0.000150 -0.000011 0.002187 -0.000105 0.000695 0.005072 4 C -0.006149 0.000044 0.003142 0.000141 0.003953 -0.038574 5 C -0.051225 -0.002410 -0.007096 0.005705 -0.037533 0.357500 6 C 0.359391 -0.030372 -0.030872 -0.028966 0.368686 -0.049380 7 C 5.125364 0.369736 0.375695 0.360148 -0.046608 0.001262 8 H 0.369736 0.579603 -0.030325 -0.030772 -0.003295 0.002298 9 H 0.375695 -0.030325 0.558268 -0.030773 0.005548 -0.000242 10 H 0.360148 -0.030772 -0.030773 0.589378 -0.003244 -0.000161 11 H -0.046608 -0.003295 0.005548 -0.003244 0.638051 -0.005322 12 H 0.001262 0.002298 -0.000242 -0.000161 -0.005322 0.608049 13 H -0.000135 -0.000010 -0.000058 0.000006 -0.000171 -0.007947 14 H -0.000023 -0.000001 -0.000003 -0.000001 0.000010 -0.000169 15 H 0.000013 0.000007 -0.000198 -0.000012 -0.000171 0.000015 16 C 0.005315 -0.000159 0.000112 -0.000196 -0.007347 0.000013 17 H -0.000196 -0.000008 -0.000004 0.000062 0.005983 -0.000012 18 H -0.000159 0.000002 0.000004 -0.000008 0.000096 0.000007 19 H 0.000112 0.000004 -0.000003 -0.000004 -0.000164 -0.000198 20 H -0.007347 0.000096 -0.000164 0.005983 0.000863 -0.000171 13 14 15 16 17 18 1 C 0.000122 0.005864 -0.049380 0.359391 -0.028966 -0.030372 2 C 0.005758 -0.048647 0.357500 -0.051225 0.005705 -0.002410 3 C -0.047311 0.360108 -0.038574 -0.006149 0.000141 0.000044 4 C 0.360108 -0.047311 0.005072 0.000150 -0.000105 -0.000011 5 C -0.048647 0.005758 0.000336 -0.000501 -0.000646 -0.000119 6 C 0.005864 0.000122 0.004130 -0.039856 -0.004077 0.004610 7 C -0.000135 -0.000023 0.000013 0.005315 -0.000196 -0.000159 8 H -0.000010 -0.000001 0.000007 -0.000159 -0.000008 0.000002 9 H -0.000058 -0.000003 -0.000198 0.000112 -0.000004 0.000004 10 H 0.000006 -0.000001 -0.000012 -0.000196 0.000062 -0.000008 11 H -0.000171 0.000010 -0.000171 -0.007347 0.005983 0.000096 12 H -0.007947 -0.000169 0.000015 0.000013 -0.000012 0.000007 13 H 0.614820 -0.004994 -0.000169 -0.000023 -0.000001 -0.000001 14 H -0.004994 0.614820 -0.007947 -0.000135 0.000006 -0.000010 15 H -0.000169 -0.007947 0.608049 0.001262 -0.000161 0.002298 16 C -0.000023 -0.000135 0.001262 5.125364 0.360148 0.369736 17 H -0.000001 0.000006 -0.000161 0.360148 0.589378 -0.030772 18 H -0.000001 -0.000010 0.002298 0.369736 -0.030772 0.579603 19 H -0.000003 -0.000058 -0.000242 0.375695 -0.030773 -0.030325 20 H 0.000010 -0.000171 -0.005322 -0.046608 -0.003244 -0.003295 19 20 1 C -0.030872 0.368686 2 C -0.007096 -0.037533 3 C 0.003142 0.003953 4 C 0.002187 0.000695 5 C 0.004698 0.004514 6 C -0.007037 -0.048747 7 C 0.000112 -0.007347 8 H 0.000004 0.000096 9 H -0.000003 -0.000164 10 H -0.000004 0.005983 11 H -0.000164 0.000863 12 H -0.000198 -0.000171 13 H -0.000003 0.000010 14 H -0.000058 -0.000171 15 H -0.000242 -0.005322 16 C 0.375695 -0.046608 17 H -0.030773 -0.003244 18 H -0.030325 -0.003295 19 H 0.558268 0.005548 20 H 0.005548 0.638051 Mulliken charges: 1 1 C -0.117355 2 C -0.125317 3 C -0.118565 4 C -0.118565 5 C -0.125317 6 C -0.117355 7 C -0.444987 8 H 0.141080 9 H 0.157123 10 H 0.137540 11 H 0.124203 12 H 0.123496 13 H 0.122782 14 H 0.122782 15 H 0.123496 16 C -0.444987 17 H 0.137540 18 H 0.141080 19 H 0.157123 20 H 0.124203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006848 2 C -0.001821 3 C 0.004217 4 C 0.004217 5 C -0.001821 6 C 0.006848 7 C -0.009244 16 C -0.009244 Electronic spatial extent (au): = 926.0317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2843 Tot= 0.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5873 YY= -52.2975 ZZ= -47.8449 XY= -0.0538 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6559 YY= -3.0543 ZZ= 1.3984 XY= -0.0538 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 5.8493 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6157 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.0516 XYZ= 0.4435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.3215 YYYY= -404.8295 ZZZZ= -471.0630 XXXY= 66.1077 XXXZ= 0.0000 YYYX= 71.4304 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.6649 XXZZ= -143.5000 YYZZ= -155.1414 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 26.6479 N-N= 3.697807477137D+02 E-N=-1.460933189543D+03 KE= 3.089118183865D+02 Symmetry A KE= 1.571463076410D+02 Symmetry B KE= 1.517655107454D+02 B after Tr= -0.006579 -0.004681 -0.009254 Rot= 0.999999 -0.000565 -0.000156 -0.001122 Ang= -0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51477913 B2=1.34324113 B3=1.46522434 B4=1.34324113 B5=1.55347261 B6=1.54403864 B7=1.09608044 B8=1.0954538 B9=1.09738506 B10=1.09958018 B11=1.08856836 B12=1.08783442 B13=1.08783442 B14=1.08856836 B15=1.54403864 B16=1.09738506 B17=1.09608044 B18=1.0954538 B19=1.09958018 A1=121.30107373 A2=120.69165064 A3=120.69165064 A4=111.84826074 A5=111.9742921 A6=111.12560327 A7=110.65970802 A8=110.78133576 A9=107.42539904 A10=117.88708517 A11=120.73413904 A12=120.73413904 A13=120.63803699 A14=109.35421542 A15=110.78133576 A16=111.12560327 A17=110.65970802 A18=108.73110072 D1=-3.25247269 D2=-11.27861902 D3=29.00001885 D4=83.49461736 D5=179.60453127 D6=-60.57471651 D7=59.55622149 D8=-158.8934711 D9=-155.76264033 D10=176.02158491 D11=176.02158491 D12=-178.35960137 D13=-95.61999785 D14=-175.89729163 D15=-55.84898184 D16=63.97177037 D17=147.46608219 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\09-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H12\\0,1\C,0.008 8858104,0.013941805,0.0204320163\C,-0.0377913808,0.0270611677,1.534434 9687\C,1.0875485351,0.0053907198,2.2675360563\C,2.3985279469,-0.103228 3374,1.6222320554\C,2.4974564345,-0.4078645421,0.317737258\C,1.2697726 381,-0.7203304356,-0.512752585\C,1.0665818351,-2.2498611736,-0.5702377 512\H,1.9612704912,-2.7530609705,-0.954574191\H,0.8586106395,-2.649915 7288,0.4281225871\H,0.2252216679,-2.5064785957,-1.2263738131\H,1.44209 76979,-0.3737282833,-1.54195013\H,3.4723708933,-0.5144371758,-0.154666 3316\H,3.2899058362,0.0565912323,2.2249649123\H,1.0460857902,0.0798796 111,3.3520248663\H,-1.0096222377,0.1344839028,2.0129600165\C,-0.082519 2682,1.4622570146,-0.5069042054\H,-0.1240358034,1.475478984,-1.6034239 366\H,-0.9800012671,1.96468673,-0.1281130117\H,0.788672624,2.045151258 8,-0.1886621317\H,-0.8711493671,-0.5277650816,-0.3552916856\\Version=E S64L-G16RevB.01\State=1-A\HF=-312.0475391\RMSD=3.803e-09\RMSF=1.465e-0 5\Dipole=-0.0499454,-0.0137692,-0.0991499\Quadrupole=1.1855222,-2.1758 635,0.9903413,-0.1737322,-0.0493573,0.5340604\PG=C02 [X(C8H12)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 7 minutes 49.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 48.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:50:09 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" ----- C8H12 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0088858104,0.013941805,0.0204320163 C,0,-0.0377913808,0.0270611677,1.5344349687 C,0,1.0875485351,0.0053907198,2.2675360563 C,0,2.3985279469,-0.1032283374,1.6222320554 C,0,2.4974564345,-0.4078645421,0.317737258 C,0,1.2697726381,-0.7203304356,-0.512752585 C,0,1.0665818351,-2.2498611736,-0.5702377512 H,0,1.9612704912,-2.7530609705,-0.954574191 H,0,0.8586106395,-2.6499157288,0.4281225871 H,0,0.2252216679,-2.5064785957,-1.2263738131 H,0,1.4420976979,-0.3737282833,-1.54195013 H,0,3.4723708933,-0.5144371758,-0.1546663316 H,0,3.2899058362,0.0565912323,2.2249649123 H,0,1.0460857902,0.0798796111,3.3520248663 H,0,-1.0096222377,0.1344839028,2.0129600165 C,0,-0.0825192682,1.4622570146,-0.5069042054 H,0,-0.1240358034,1.475478984,-1.6034239366 H,0,-0.9800012671,1.96468673,-0.1281130117 H,0,0.788672624,2.0451512588,-0.1886621317 H,0,-0.8711493671,-0.5277650816,-0.3552916856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5535 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.544 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3432 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4652 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5148 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.544 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.0961 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8483 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.3542 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.7311 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 111.9743 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 107.4254 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 107.3392 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3011 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 117.8871 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.638 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6917 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.7341 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 118.5703 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6917 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.5703 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.7341 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3011 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.638 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 117.8871 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.8483 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 111.9743 calculate D2E/DX2 analytically ! ! A21 A(1,6,11) 107.4254 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 109.3542 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 108.7311 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 107.3392 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 111.1256 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 110.6597 calculate D2E/DX2 analytically ! ! A27 A(6,7,10) 110.7813 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 107.8711 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 107.9878 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 108.298 calculate D2E/DX2 analytically ! ! A31 A(1,16,17) 110.7813 calculate D2E/DX2 analytically ! ! A32 A(1,16,18) 111.1256 calculate D2E/DX2 analytically ! ! A33 A(1,16,19) 110.6597 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 107.9878 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.298 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 107.8711 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -155.7626 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -95.62 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 79.6173 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 147.4661 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,15) -37.2966 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -39.6538 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 83.4946 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -158.8935 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) 83.4946 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) -153.357 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,11) -35.7451 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -158.8935 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) -35.7451 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,11) 81.8668 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -175.8973 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,18) -55.849 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,19) 63.9718 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) 59.5562 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,18) 179.6045 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,19) -60.5747 calculate D2E/DX2 analytically ! ! D22 D(20,1,16,17) -58.1072 calculate D2E/DX2 analytically ! ! D23 D(20,1,16,18) 61.9411 calculate D2E/DX2 analytically ! ! D24 D(20,1,16,19) -178.2382 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -3.2525 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 176.0216 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -178.3596 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,14) 0.9145 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -11.2786 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 169.4319 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 169.4319 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,13) -9.8576 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -3.2525 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) -178.3596 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.0216 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,12) 0.9145 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 29.0 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -95.62 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 147.4661 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -155.7626 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,7) 79.6173 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,11) -37.2966 calculate D2E/DX2 analytically ! ! D43 D(1,6,7,8) 179.6045 calculate D2E/DX2 analytically ! ! D44 D(1,6,7,9) -60.5747 calculate D2E/DX2 analytically ! ! D45 D(1,6,7,10) 59.5562 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) -55.849 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,9) 63.9718 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,10) -175.8973 calculate D2E/DX2 analytically ! ! D49 D(11,6,7,8) 61.9411 calculate D2E/DX2 analytically ! ! D50 D(11,6,7,9) -178.2382 calculate D2E/DX2 analytically ! ! D51 D(11,6,7,10) -58.1072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008886 0.013942 0.020432 2 6 0 -0.037791 0.027061 1.534435 3 6 0 1.087549 0.005391 2.267536 4 6 0 2.398528 -0.103228 1.622232 5 6 0 2.497456 -0.407865 0.317737 6 6 0 1.269773 -0.720330 -0.512753 7 6 0 1.066582 -2.249861 -0.570238 8 1 0 1.961270 -2.753061 -0.954574 9 1 0 0.858611 -2.649916 0.428123 10 1 0 0.225222 -2.506479 -1.226374 11 1 0 1.442098 -0.373728 -1.541950 12 1 0 3.472371 -0.514437 -0.154666 13 1 0 3.289906 0.056591 2.224965 14 1 0 1.046086 0.079880 3.352025 15 1 0 -1.009622 0.134484 2.012960 16 6 0 -0.082519 1.462257 -0.506904 17 1 0 -0.124036 1.475479 -1.603424 18 1 0 -0.980001 1.964687 -0.128113 19 1 0 0.788673 2.045151 -0.188662 20 1 0 -0.871149 -0.527765 -0.355292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514779 0.000000 3 C 2.492602 1.343241 0.000000 4 C 2.879215 2.441380 1.465224 0.000000 5 C 2.541514 2.845522 2.441380 1.343241 0.000000 6 C 1.553473 2.541514 2.879215 2.492602 1.514779 7 C 2.567570 3.291453 3.624853 3.345002 2.495767 8 H 3.524024 4.233260 4.330640 3.721927 2.721437 9 H 2.825665 3.032106 3.238288 3.206690 2.779351 10 H 2.820256 3.756337 4.388679 4.314328 3.457096 11 H 2.155324 3.437274 3.844687 3.316621 2.138547 12 H 3.507930 3.932877 3.438701 2.116506 1.088568 13 H 3.953084 3.398716 2.203364 1.087834 2.116887 14 H 3.489934 2.116887 1.087834 2.203364 3.398716 15 H 2.240995 1.088568 2.116506 3.438701 3.932877 16 C 1.544039 2.495767 3.345002 3.624853 3.291453 17 H 2.188759 3.457096 4.314328 4.388679 3.756337 18 H 2.192115 2.721437 3.721927 4.330640 4.233260 19 H 2.185772 2.779351 3.206690 3.238288 3.032106 20 H 1.099580 2.138547 3.316621 3.844687 3.437274 6 7 8 9 10 6 C 0.000000 7 C 1.544039 0.000000 8 H 2.192115 1.096080 0.000000 9 H 2.185772 1.095454 1.771538 0.000000 10 H 2.188759 1.097385 1.774414 1.777390 0.000000 11 H 1.099580 2.145952 2.505150 3.066378 2.475682 12 H 2.240995 2.995366 2.816862 3.425150 3.957368 13 H 3.489934 4.251594 4.446222 4.057711 5.279522 14 H 3.953084 4.562045 5.235448 4.004514 5.322105 15 H 3.507930 4.082724 5.096114 3.708758 4.358074 16 C 2.567570 3.886421 4.705995 4.320876 4.045146 17 H 2.820256 4.045146 4.759208 4.702303 4.014989 18 H 3.524024 4.705995 5.620610 4.998445 4.759208 19 H 2.825665 4.320876 4.998445 4.735923 4.702303 20 H 2.155324 2.601273 3.651532 2.847689 2.424071 11 12 13 14 15 11 H 0.000000 12 H 2.462999 0.000000 13 H 4.217727 2.453979 0.000000 14 H 4.930880 4.305456 2.511082 0.000000 15 H 4.348172 5.020753 4.305456 2.453979 0.000000 16 C 2.601273 4.082724 4.562045 4.251594 2.995366 17 H 2.424071 4.358074 5.322105 5.279522 3.957368 18 H 3.651532 5.096114 5.235448 4.446222 2.816862 19 H 2.847689 3.708758 4.004514 4.057711 3.425150 20 H 2.604419 4.348172 4.930880 4.217727 2.462999 16 17 18 19 20 16 C 0.000000 17 H 1.097385 0.000000 18 H 1.096080 1.774414 0.000000 19 H 1.095454 1.777390 1.771538 0.000000 20 H 2.145952 2.475682 2.505150 3.066378 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717497 -0.297519 -0.783587 2 6 0 1.420890 -0.072938 0.539045 3 6 0 0.732313 0.020932 1.688544 4 6 0 -0.732313 -0.020932 1.688544 5 6 0 -1.420890 0.072938 0.539045 6 6 0 -0.717497 0.297519 -0.783587 7 6 0 -0.717497 1.805897 -1.113511 8 1 0 -1.736521 2.209595 -1.116639 9 1 0 -0.137093 2.363990 -0.370757 10 1 0 -0.277730 1.988190 -2.102262 11 1 0 -1.284953 -0.211293 -1.576166 12 1 0 -2.509444 0.068435 0.542499 13 1 0 -1.249998 -0.117846 2.640381 14 1 0 1.249998 0.117846 2.640381 15 1 0 2.509444 -0.068435 0.542499 16 6 0 0.717497 -1.805897 -1.113511 17 1 0 0.277730 -1.988190 -2.102262 18 1 0 1.736521 -2.209595 -1.116639 19 1 0 0.137093 -2.363990 -0.370757 20 1 0 1.284953 0.211293 -1.576166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3576232 2.2845994 1.6352117 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.7807477137 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.23D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-5066/610487/Gau-13481.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=81780479. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.047539061 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=81788720. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.04D-14 3.03D-09 XBig12= 9.05D+01 6.77D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.04D-14 3.03D-09 XBig12= 1.85D+01 1.14D+00. 33 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 4.24D-01 1.34D-01. 33 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 2.56D-03 6.81D-03. 33 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 1.11D-05 3.82D-04. 30 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 1.70D-08 1.46D-05. 9 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 1.50D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 1.04D-14 3.03D-09 XBig12= 2.00D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.79D-15 Solved reduced A of dimension 207 with 33 vectors. Isotropic polarizability for W= 0.000000 78.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18841 -10.18821 -10.17957 -10.17943 -10.17875 Alpha occ. eigenvalues -- -10.17856 -10.17115 -10.17115 -0.83943 -0.75900 Alpha occ. eigenvalues -- -0.75101 -0.69608 -0.63808 -0.58575 -0.57857 Alpha occ. eigenvalues -- -0.50250 -0.46546 -0.44146 -0.43660 -0.41725 Alpha occ. eigenvalues -- -0.40366 -0.39513 -0.37514 -0.36763 -0.34468 Alpha occ. eigenvalues -- -0.33455 -0.31505 -0.30100 -0.29900 -0.20622 Alpha virt. eigenvalues -- -0.01730 0.08339 0.10029 0.12480 0.12741 Alpha virt. eigenvalues -- 0.13698 0.16038 0.16734 0.17366 0.18102 Alpha virt. eigenvalues -- 0.18201 0.18392 0.19413 0.21589 0.22937 Alpha virt. eigenvalues -- 0.25326 0.26879 0.26936 0.27326 0.34340 Alpha virt. eigenvalues -- 0.44200 0.49319 0.49666 0.50446 0.51795 Alpha virt. eigenvalues -- 0.52729 0.54872 0.58081 0.58812 0.60727 Alpha virt. eigenvalues -- 0.62356 0.63201 0.64028 0.66232 0.68002 Alpha virt. eigenvalues -- 0.68234 0.69961 0.75039 0.76630 0.81390 Alpha virt. eigenvalues -- 0.81882 0.83522 0.84882 0.87421 0.87463 Alpha virt. eigenvalues -- 0.88417 0.89550 0.90151 0.91536 0.93641 Alpha virt. eigenvalues -- 0.94245 0.95951 0.96632 0.97968 0.98819 Alpha virt. eigenvalues -- 1.00435 1.03119 1.09662 1.16093 1.16931 Alpha virt. eigenvalues -- 1.21015 1.34869 1.36222 1.41217 1.44390 Alpha virt. eigenvalues -- 1.49536 1.51085 1.52810 1.57879 1.70383 Alpha virt. eigenvalues -- 1.71575 1.75347 1.76773 1.80873 1.84343 Alpha virt. eigenvalues -- 1.87439 1.87745 1.90121 1.94262 1.95408 Alpha virt. eigenvalues -- 1.98011 2.01179 2.02237 2.08351 2.13239 Alpha virt. eigenvalues -- 2.16877 2.17361 2.21254 2.24182 2.26376 Alpha virt. eigenvalues -- 2.27111 2.33114 2.38263 2.40230 2.40641 Alpha virt. eigenvalues -- 2.52182 2.52617 2.58307 2.63047 2.65283 Alpha virt. eigenvalues -- 2.69263 2.73092 2.75979 2.79049 2.96687 Alpha virt. eigenvalues -- 3.18522 4.11150 4.16554 4.20358 4.28919 Alpha virt. eigenvalues -- 4.34962 4.49418 4.50452 4.66915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953664 0.371230 -0.032794 -0.026031 -0.025168 0.372960 2 C 0.371230 4.967762 0.656397 -0.034305 -0.040933 -0.025168 3 C -0.032794 0.656397 4.835101 0.436856 -0.034305 -0.026031 4 C -0.026031 -0.034305 0.436856 4.835101 0.656397 -0.032794 5 C -0.025168 -0.040933 -0.034305 0.656397 4.967762 0.371230 6 C 0.372960 -0.025168 -0.026031 -0.032794 0.371230 4.953664 7 C -0.039856 -0.000501 0.000150 -0.006149 -0.051225 0.359391 8 H 0.004610 -0.000119 -0.000011 0.000044 -0.002410 -0.030372 9 H -0.007037 0.004698 0.002187 0.003142 -0.007096 -0.030872 10 H -0.004077 -0.000646 -0.000105 0.000141 0.005705 -0.028966 11 H -0.048747 0.004514 0.000695 0.003953 -0.037533 0.368686 12 H 0.004130 0.000336 0.005072 -0.038574 0.357500 -0.049380 13 H 0.000122 0.005758 -0.047311 0.360108 -0.048647 0.005864 14 H 0.005864 -0.048647 0.360108 -0.047311 0.005758 0.000122 15 H -0.049380 0.357500 -0.038574 0.005072 0.000336 0.004130 16 C 0.359391 -0.051225 -0.006149 0.000150 -0.000501 -0.039856 17 H -0.028966 0.005705 0.000141 -0.000105 -0.000646 -0.004077 18 H -0.030372 -0.002410 0.000044 -0.000011 -0.000119 0.004610 19 H -0.030872 -0.007096 0.003142 0.002187 0.004698 -0.007037 20 H 0.368686 -0.037533 0.003953 0.000695 0.004514 -0.048747 7 8 9 10 11 12 1 C -0.039856 0.004610 -0.007037 -0.004077 -0.048747 0.004130 2 C -0.000501 -0.000119 0.004698 -0.000646 0.004514 0.000336 3 C 0.000150 -0.000011 0.002187 -0.000105 0.000695 0.005072 4 C -0.006149 0.000044 0.003142 0.000141 0.003953 -0.038574 5 C -0.051225 -0.002410 -0.007096 0.005705 -0.037533 0.357500 6 C 0.359391 -0.030372 -0.030872 -0.028966 0.368686 -0.049380 7 C 5.125364 0.369736 0.375695 0.360148 -0.046608 0.001262 8 H 0.369736 0.579603 -0.030325 -0.030772 -0.003295 0.002298 9 H 0.375695 -0.030325 0.558268 -0.030773 0.005548 -0.000242 10 H 0.360148 -0.030772 -0.030773 0.589378 -0.003244 -0.000161 11 H -0.046608 -0.003295 0.005548 -0.003244 0.638051 -0.005322 12 H 0.001262 0.002298 -0.000242 -0.000161 -0.005322 0.608049 13 H -0.000135 -0.000010 -0.000058 0.000006 -0.000171 -0.007947 14 H -0.000023 -0.000001 -0.000003 -0.000001 0.000010 -0.000169 15 H 0.000013 0.000007 -0.000198 -0.000012 -0.000171 0.000015 16 C 0.005315 -0.000159 0.000112 -0.000196 -0.007347 0.000013 17 H -0.000196 -0.000008 -0.000004 0.000062 0.005983 -0.000012 18 H -0.000159 0.000002 0.000004 -0.000008 0.000096 0.000007 19 H 0.000112 0.000004 -0.000003 -0.000004 -0.000164 -0.000198 20 H -0.007347 0.000096 -0.000164 0.005983 0.000863 -0.000171 13 14 15 16 17 18 1 C 0.000122 0.005864 -0.049380 0.359391 -0.028966 -0.030372 2 C 0.005758 -0.048647 0.357500 -0.051225 0.005705 -0.002410 3 C -0.047311 0.360108 -0.038574 -0.006149 0.000141 0.000044 4 C 0.360108 -0.047311 0.005072 0.000150 -0.000105 -0.000011 5 C -0.048647 0.005758 0.000336 -0.000501 -0.000646 -0.000119 6 C 0.005864 0.000122 0.004130 -0.039856 -0.004077 0.004610 7 C -0.000135 -0.000023 0.000013 0.005315 -0.000196 -0.000159 8 H -0.000010 -0.000001 0.000007 -0.000159 -0.000008 0.000002 9 H -0.000058 -0.000003 -0.000198 0.000112 -0.000004 0.000004 10 H 0.000006 -0.000001 -0.000012 -0.000196 0.000062 -0.000008 11 H -0.000171 0.000010 -0.000171 -0.007347 0.005983 0.000096 12 H -0.007947 -0.000169 0.000015 0.000013 -0.000012 0.000007 13 H 0.614820 -0.004994 -0.000169 -0.000023 -0.000001 -0.000001 14 H -0.004994 0.614820 -0.007947 -0.000135 0.000006 -0.000010 15 H -0.000169 -0.007947 0.608049 0.001262 -0.000161 0.002298 16 C -0.000023 -0.000135 0.001262 5.125364 0.360148 0.369736 17 H -0.000001 0.000006 -0.000161 0.360148 0.589378 -0.030772 18 H -0.000001 -0.000010 0.002298 0.369736 -0.030772 0.579603 19 H -0.000003 -0.000058 -0.000242 0.375695 -0.030773 -0.030325 20 H 0.000010 -0.000171 -0.005322 -0.046608 -0.003244 -0.003295 19 20 1 C -0.030872 0.368686 2 C -0.007096 -0.037533 3 C 0.003142 0.003953 4 C 0.002187 0.000695 5 C 0.004698 0.004514 6 C -0.007037 -0.048747 7 C 0.000112 -0.007347 8 H 0.000004 0.000096 9 H -0.000003 -0.000164 10 H -0.000004 0.005983 11 H -0.000164 0.000863 12 H -0.000198 -0.000171 13 H -0.000003 0.000010 14 H -0.000058 -0.000171 15 H -0.000242 -0.005322 16 C 0.375695 -0.046608 17 H -0.030773 -0.003244 18 H -0.030325 -0.003295 19 H 0.558268 0.005548 20 H 0.005548 0.638051 Mulliken charges: 1 1 C -0.117356 2 C -0.125316 3 C -0.118565 4 C -0.118565 5 C -0.125316 6 C -0.117356 7 C -0.444987 8 H 0.141080 9 H 0.157123 10 H 0.137540 11 H 0.124203 12 H 0.123496 13 H 0.122782 14 H 0.122782 15 H 0.123496 16 C -0.444987 17 H 0.137540 18 H 0.141080 19 H 0.157123 20 H 0.124203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006847 2 C -0.001820 3 C 0.004217 4 C 0.004217 5 C -0.001820 6 C 0.006847 7 C -0.009243 16 C -0.009243 APT charges: 1 1 C 0.079420 2 C -0.032704 3 C 0.000700 4 C 0.000700 5 C -0.032704 6 C 0.079420 7 C 0.085801 8 H -0.027747 9 H -0.008386 10 H -0.039835 11 H -0.054851 12 H -0.004783 13 H 0.002385 14 H 0.002385 15 H -0.004783 16 C 0.085801 17 H -0.039835 18 H -0.027747 19 H -0.008386 20 H -0.054851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024569 2 C -0.037487 3 C 0.003085 4 C 0.003085 5 C -0.037487 6 C 0.024569 7 C 0.009834 16 C 0.009834 Electronic spatial extent (au): = 926.0317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.2843 Tot= 0.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5873 YY= -52.2975 ZZ= -47.8449 XY= -0.0538 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6559 YY= -3.0543 ZZ= 1.3984 XY= -0.0538 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 5.8493 XYY= -0.0000 XXY= 0.0000 XXZ= 0.6157 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0516 XYZ= 0.4435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.3215 YYYY= -404.8295 ZZZZ= -471.0630 XXXY= 66.1077 XXXZ= -0.0000 YYYX= 71.4304 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.6649 XXZZ= -143.5000 YYZZ= -155.1414 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 26.6479 N-N= 3.697807477137D+02 E-N=-1.460933188732D+03 KE= 3.089118179023D+02 Symmetry A KE= 1.571463073925D+02 Symmetry B KE= 1.517655105099D+02 Exact polarizability: 85.531 -5.964 61.282 -0.000 0.000 89.592 Approx polarizability: 134.948 -4.513 80.820 0.000 -0.000 136.154 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4216 -6.4506 -0.0011 -0.0008 -0.0008 11.3631 Low frequencies --- 100.4777 174.7023 242.6475 Diagonal vibrational polarizability: 1.1009185 4.0082101 1.2323095 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B B Frequencies -- 100.4738 174.7023 242.6475 Red. masses -- 2.8481 3.1970 1.2775 Frc consts -- 0.0169 0.0575 0.0443 IR Inten -- 0.1313 0.0521 0.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.03 -0.09 -0.02 -0.04 0.01 -0.01 2 6 0.00 0.13 -0.08 -0.05 -0.06 -0.01 -0.03 0.03 -0.02 3 6 -0.00 0.09 -0.08 -0.04 0.19 -0.02 -0.02 -0.04 -0.01 4 6 0.00 -0.09 -0.08 -0.04 0.19 0.02 -0.02 -0.04 0.01 5 6 -0.00 -0.13 -0.08 -0.05 -0.06 0.01 -0.03 0.03 0.02 6 6 0.02 0.02 -0.04 -0.03 -0.09 0.02 -0.04 0.01 0.01 7 6 0.09 0.07 0.17 0.10 -0.05 0.18 0.07 -0.00 -0.03 8 1 0.10 0.11 0.17 0.14 0.06 0.26 0.14 0.17 0.31 9 1 0.07 -0.06 0.29 0.17 -0.21 0.25 0.41 -0.08 -0.24 10 1 0.15 0.20 0.22 0.10 0.03 0.20 -0.23 -0.10 -0.18 11 1 0.03 0.14 -0.13 -0.05 0.01 -0.03 -0.07 0.01 0.03 12 1 -0.00 -0.26 -0.09 -0.05 -0.14 -0.00 -0.03 0.07 0.03 13 1 0.01 -0.20 -0.08 -0.02 0.31 0.05 -0.01 -0.06 0.01 14 1 -0.01 0.20 -0.08 -0.02 0.31 -0.05 -0.01 -0.06 -0.01 15 1 0.00 0.26 -0.09 -0.05 -0.14 0.00 -0.03 0.07 -0.03 16 6 -0.09 -0.07 0.17 0.10 -0.05 -0.18 0.07 -0.00 0.03 17 1 -0.15 -0.20 0.22 0.10 0.03 -0.20 -0.23 -0.10 0.18 18 1 -0.10 -0.11 0.17 0.14 0.06 -0.26 0.14 0.17 -0.31 19 1 -0.07 0.06 0.29 0.17 -0.21 -0.25 0.41 -0.08 0.24 20 1 -0.03 -0.14 -0.13 -0.05 0.01 0.03 -0.07 0.01 -0.03 4 5 6 A A B Frequencies -- 254.6158 285.2512 290.7822 Red. masses -- 1.0443 2.2171 1.7474 Frc consts -- 0.0399 0.1063 0.0871 IR Inten -- 0.0083 0.0287 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.00 0.05 -0.08 -0.00 -0.03 2 6 -0.01 0.02 0.00 -0.01 0.08 0.05 -0.05 0.06 -0.07 3 6 -0.00 0.02 0.01 -0.00 0.11 0.05 0.00 -0.05 -0.04 4 6 0.00 -0.02 0.01 0.00 -0.11 0.05 0.00 -0.05 0.04 5 6 0.01 -0.02 0.00 0.01 -0.08 0.05 -0.05 0.06 0.07 6 6 -0.00 -0.00 0.00 0.01 0.00 0.05 -0.08 -0.00 0.03 7 6 0.02 -0.01 -0.01 0.12 -0.04 -0.11 0.10 -0.01 -0.02 8 1 0.06 0.10 0.38 0.15 0.04 -0.33 0.14 0.08 -0.37 9 1 0.36 -0.07 -0.23 0.06 0.03 -0.12 -0.08 -0.03 0.14 10 1 -0.33 -0.06 -0.18 0.28 -0.23 -0.08 0.44 -0.09 0.12 11 1 -0.01 -0.01 0.01 0.01 -0.02 0.07 -0.14 0.02 0.06 12 1 0.01 -0.06 -0.00 0.01 -0.25 0.03 -0.05 0.12 0.12 13 1 -0.00 -0.05 0.00 0.01 -0.29 0.04 0.05 -0.07 0.06 14 1 0.00 0.05 0.00 -0.01 0.29 0.04 0.05 -0.07 -0.06 15 1 -0.01 0.06 -0.00 -0.01 0.25 0.03 -0.05 0.12 -0.12 16 6 -0.02 0.01 -0.01 -0.12 0.04 -0.11 0.10 -0.01 0.02 17 1 0.33 0.06 -0.18 -0.28 0.23 -0.08 0.44 -0.09 -0.12 18 1 -0.06 -0.10 0.38 -0.15 -0.04 -0.33 0.14 0.08 0.37 19 1 -0.36 0.07 -0.23 -0.06 -0.03 -0.12 -0.08 -0.03 -0.14 20 1 0.01 0.01 0.01 -0.01 0.02 0.07 -0.14 0.02 -0.06 7 8 9 B A A Frequencies -- 426.8567 431.3903 561.7905 Red. masses -- 2.1450 2.8021 5.0003 Frc consts -- 0.2303 0.3072 0.9298 IR Inten -- 4.8259 0.3852 0.2352 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.01 -0.03 -0.14 0.03 0.05 0.01 0.15 2 6 0.01 0.16 -0.00 -0.02 -0.08 0.02 0.26 -0.14 -0.01 3 6 -0.04 -0.06 -0.01 -0.00 0.11 0.01 0.02 0.12 -0.20 4 6 -0.04 -0.06 0.01 0.00 -0.11 0.01 -0.02 -0.12 -0.20 5 6 0.01 0.16 0.00 0.02 0.08 0.02 -0.26 0.14 -0.01 6 6 0.08 -0.06 0.01 0.03 0.14 0.03 -0.05 -0.01 0.15 7 6 -0.03 -0.07 0.07 -0.08 0.18 -0.04 -0.00 -0.10 0.05 8 1 -0.07 -0.17 0.14 -0.15 0.01 -0.01 0.02 -0.03 0.04 9 1 -0.07 -0.08 0.11 -0.14 0.33 -0.11 0.04 -0.08 0.00 10 1 -0.08 0.06 0.08 -0.19 0.19 -0.09 -0.01 -0.18 0.03 11 1 0.05 -0.10 0.05 -0.04 0.17 0.05 0.10 -0.10 0.09 12 1 0.01 0.57 -0.04 0.02 -0.06 0.00 -0.26 0.23 0.03 13 1 -0.07 0.11 0.01 0.01 -0.37 -0.01 0.19 -0.27 -0.10 14 1 -0.07 0.11 -0.01 -0.01 0.37 -0.01 -0.19 0.27 -0.10 15 1 0.01 0.57 0.04 -0.02 0.06 0.00 0.26 -0.23 0.03 16 6 -0.03 -0.07 -0.07 0.08 -0.18 -0.04 0.00 0.10 0.05 17 1 -0.08 0.06 -0.08 0.19 -0.19 -0.09 0.01 0.18 0.03 18 1 -0.07 -0.17 -0.14 0.15 -0.01 -0.01 -0.02 0.03 0.04 19 1 -0.07 -0.08 -0.11 0.14 -0.33 -0.11 -0.04 0.08 0.00 20 1 0.05 -0.10 -0.05 0.04 -0.17 0.05 -0.10 0.10 0.09 10 11 12 B A B Frequencies -- 567.7307 635.6291 720.9901 Red. masses -- 3.9427 3.2383 1.3628 Frc consts -- 0.7487 0.7709 0.4174 IR Inten -- 1.8299 0.0756 57.3463 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 -0.17 0.02 -0.05 0.10 -0.00 0.00 -0.00 2 6 -0.03 -0.05 -0.12 0.15 0.17 0.00 -0.00 -0.11 -0.00 3 6 -0.15 0.02 -0.18 0.02 -0.14 -0.04 0.00 -0.04 -0.01 4 6 -0.15 0.02 0.18 -0.02 0.14 -0.04 0.00 -0.04 0.01 5 6 -0.03 -0.05 0.12 -0.15 -0.17 0.00 -0.00 -0.11 0.00 6 6 0.18 0.04 0.17 -0.02 0.05 0.10 -0.00 0.00 0.00 7 6 0.02 0.00 -0.01 -0.00 0.12 -0.03 0.00 0.05 -0.01 8 1 -0.06 -0.18 -0.08 -0.01 0.11 -0.12 0.01 0.08 -0.06 9 1 -0.05 0.29 -0.17 0.02 0.30 -0.18 0.02 0.09 -0.06 10 1 -0.07 -0.16 -0.07 -0.04 -0.11 -0.09 0.01 -0.04 -0.03 11 1 0.11 0.06 0.20 0.11 0.14 -0.05 0.05 0.05 -0.06 12 1 -0.03 -0.19 -0.14 -0.15 -0.18 0.04 -0.01 0.42 0.07 13 1 -0.01 -0.07 0.24 0.08 0.36 0.04 -0.01 0.51 0.07 14 1 -0.01 -0.07 -0.24 -0.08 -0.36 0.04 -0.01 0.51 -0.07 15 1 -0.03 -0.19 0.14 0.15 0.18 0.04 -0.01 0.42 -0.07 16 6 0.02 0.00 0.01 0.00 -0.12 -0.03 0.00 0.05 0.01 17 1 -0.07 -0.16 0.07 0.04 0.11 -0.09 0.01 -0.04 0.03 18 1 -0.06 -0.18 0.08 0.01 -0.11 -0.12 0.01 0.08 0.06 19 1 -0.05 0.29 0.17 -0.02 -0.30 -0.18 0.02 0.09 0.06 20 1 0.11 0.06 -0.20 -0.11 -0.14 -0.05 0.05 0.05 0.06 13 14 15 A A B Frequencies -- 753.9015 802.4876 863.2386 Red. masses -- 2.5399 1.4407 2.0675 Frc consts -- 0.8505 0.5467 0.9077 IR Inten -- 0.9733 0.4458 0.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.12 0.01 0.01 -0.00 0.03 -0.06 0.12 2 6 0.10 -0.01 0.08 -0.02 0.07 0.00 -0.02 -0.00 -0.07 3 6 0.01 0.01 0.05 -0.02 0.12 0.00 -0.03 -0.01 -0.11 4 6 -0.01 -0.01 0.05 0.02 -0.12 0.00 -0.03 -0.01 0.11 5 6 -0.10 0.01 0.08 0.02 -0.07 0.00 -0.02 -0.00 0.07 6 6 -0.16 -0.03 -0.12 -0.01 -0.01 -0.00 0.03 -0.06 -0.12 7 6 -0.04 0.08 -0.05 -0.00 0.03 -0.00 0.00 0.07 -0.08 8 1 0.09 0.39 -0.01 0.01 0.05 -0.04 0.00 0.07 0.14 9 1 0.08 -0.27 0.13 0.02 0.06 -0.04 -0.03 -0.20 0.15 10 1 0.13 0.20 0.05 0.00 -0.04 -0.01 0.02 0.49 0.01 11 1 -0.17 -0.13 -0.05 0.01 0.03 -0.04 0.11 -0.23 -0.08 12 1 -0.10 -0.06 0.21 0.01 0.59 0.09 -0.02 -0.08 0.06 13 1 0.05 -0.05 0.08 0.01 0.33 0.04 0.10 -0.01 0.18 14 1 -0.05 0.05 0.08 -0.01 -0.33 0.04 0.10 -0.01 -0.18 15 1 0.10 0.06 0.21 -0.01 -0.59 0.09 -0.02 -0.08 -0.06 16 6 0.04 -0.08 -0.05 0.00 -0.03 -0.00 0.00 0.07 0.08 17 1 -0.13 -0.20 0.05 -0.00 0.04 -0.01 0.02 0.49 -0.01 18 1 -0.09 -0.39 -0.01 -0.01 -0.05 -0.04 0.00 0.07 -0.14 19 1 -0.08 0.27 0.13 -0.02 -0.06 -0.04 -0.03 -0.20 -0.15 20 1 0.17 0.13 -0.05 -0.01 -0.03 -0.04 0.11 -0.23 0.08 16 17 18 B A B Frequencies -- 929.4076 937.6571 979.4592 Red. masses -- 2.1970 2.4175 1.2704 Frc consts -- 1.1181 1.2523 0.7181 IR Inten -- 4.4060 0.6824 1.4727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.02 -0.08 -0.01 -0.09 -0.00 -0.00 0.00 2 6 0.18 0.00 0.04 0.13 0.01 0.03 -0.00 0.07 -0.01 3 6 -0.08 -0.01 -0.07 0.11 0.03 0.09 0.00 -0.08 0.01 4 6 -0.08 -0.01 0.07 -0.11 -0.03 0.09 0.00 -0.08 -0.01 5 6 0.18 0.00 -0.04 -0.13 -0.01 0.03 -0.00 0.07 0.01 6 6 -0.05 -0.00 0.02 0.08 0.01 -0.09 -0.00 -0.00 -0.00 7 6 -0.06 0.01 -0.00 0.07 -0.04 -0.03 0.01 -0.00 0.00 8 1 0.08 0.35 -0.07 -0.08 -0.41 0.14 -0.02 -0.06 0.01 9 1 0.10 -0.22 0.05 -0.12 0.06 0.04 -0.02 0.05 -0.01 10 1 0.14 -0.11 0.06 -0.12 0.29 -0.05 -0.02 0.01 -0.01 11 1 -0.17 -0.14 0.20 0.11 0.11 -0.18 -0.03 0.03 -0.00 12 1 0.18 -0.04 -0.22 -0.14 0.04 -0.10 0.00 -0.46 -0.04 13 1 -0.19 0.06 0.01 -0.10 0.07 0.13 -0.03 0.51 0.03 14 1 -0.19 0.06 -0.01 0.10 -0.07 0.13 -0.03 0.51 -0.03 15 1 0.18 -0.04 0.22 0.14 -0.04 -0.10 0.00 -0.46 0.04 16 6 -0.06 0.01 0.00 -0.07 0.04 -0.03 0.01 -0.00 -0.00 17 1 0.14 -0.11 -0.06 0.12 -0.29 -0.05 -0.02 0.01 0.01 18 1 0.08 0.35 0.07 0.08 0.41 0.14 -0.02 -0.06 -0.01 19 1 0.10 -0.22 -0.05 0.12 -0.06 0.04 -0.02 0.05 0.01 20 1 -0.17 -0.14 -0.20 -0.11 -0.11 -0.18 -0.03 0.03 0.00 19 20 21 A A A Frequencies -- 988.9721 1002.1987 1017.8530 Red. masses -- 1.3337 1.7707 1.6347 Frc consts -- 0.7685 1.0479 0.9978 IR Inten -- 0.1924 1.4635 4.1296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.01 0.05 0.06 -0.07 0.07 0.07 2 6 -0.01 -0.06 0.03 -0.00 -0.03 -0.07 -0.01 0.03 0.01 3 6 -0.06 0.07 -0.04 0.13 0.05 0.04 -0.04 -0.02 -0.03 4 6 0.06 -0.07 -0.04 -0.13 -0.05 0.04 0.04 0.02 -0.03 5 6 0.01 0.06 0.03 0.00 0.03 -0.07 0.01 -0.03 0.01 6 6 0.01 -0.00 -0.00 0.01 -0.05 0.06 0.07 -0.07 0.07 7 6 0.01 -0.00 -0.01 -0.04 0.05 -0.01 0.02 0.05 -0.08 8 1 -0.01 -0.07 0.04 0.05 0.26 -0.04 0.00 -0.00 0.15 9 1 -0.02 0.00 0.02 0.06 -0.09 0.02 -0.05 -0.14 0.13 10 1 -0.02 0.08 -0.01 0.08 -0.04 0.03 0.02 0.45 -0.01 11 1 0.01 -0.02 0.02 0.06 -0.17 0.10 0.17 -0.33 0.16 12 1 0.01 -0.41 0.07 -0.00 -0.11 -0.40 0.01 0.11 0.01 13 1 0.13 0.52 0.06 -0.34 0.22 -0.04 0.14 -0.11 0.01 14 1 -0.13 -0.52 0.06 0.34 -0.22 -0.04 -0.14 0.11 0.01 15 1 -0.01 0.41 0.07 0.00 0.11 -0.40 -0.01 -0.11 0.01 16 6 -0.01 0.00 -0.01 0.04 -0.05 -0.01 -0.02 -0.05 -0.08 17 1 0.02 -0.08 -0.01 -0.08 0.04 0.03 -0.02 -0.45 -0.01 18 1 0.01 0.07 0.04 -0.05 -0.26 -0.04 -0.00 0.00 0.15 19 1 0.02 -0.00 0.02 -0.06 0.09 0.02 0.05 0.14 0.13 20 1 -0.01 0.02 0.02 -0.06 0.17 0.10 -0.17 0.33 0.16 22 23 24 B B B Frequencies -- 1022.0248 1062.7533 1100.6360 Red. masses -- 3.1153 1.8272 1.6150 Frc consts -- 1.9172 1.2159 1.1527 IR Inten -- 1.0457 7.3399 1.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.23 0.10 0.08 -0.02 -0.08 -0.01 0.08 -0.09 2 6 -0.02 -0.02 -0.02 -0.09 0.01 -0.01 -0.00 -0.04 0.01 3 6 -0.01 -0.01 -0.06 0.04 -0.00 0.07 0.00 0.00 0.04 4 6 -0.01 -0.01 0.06 0.04 -0.00 -0.07 0.00 0.00 -0.04 5 6 -0.02 -0.02 0.02 -0.09 0.01 0.01 -0.00 -0.04 -0.01 6 6 0.02 0.23 -0.10 0.08 -0.02 0.08 -0.01 0.08 0.09 7 6 -0.05 -0.17 0.01 -0.08 0.03 -0.01 0.04 -0.04 -0.08 8 1 0.05 0.07 0.02 0.08 0.43 -0.04 -0.02 -0.18 0.19 9 1 0.08 -0.39 0.08 0.12 -0.23 0.03 -0.10 -0.21 0.17 10 1 0.10 -0.19 0.07 0.15 -0.06 0.07 -0.01 0.40 -0.01 11 1 0.30 0.09 -0.20 0.21 -0.27 0.15 -0.18 -0.07 0.30 12 1 -0.02 -0.01 0.05 -0.09 -0.05 -0.06 0.00 0.06 -0.03 13 1 0.10 0.11 0.13 0.08 0.05 -0.04 -0.09 0.10 -0.09 14 1 0.10 0.11 -0.13 0.08 0.05 0.04 -0.09 0.10 0.09 15 1 -0.02 -0.01 -0.05 -0.09 -0.05 0.06 0.00 0.06 0.03 16 6 -0.05 -0.17 -0.01 -0.08 0.03 0.01 0.04 -0.04 0.08 17 1 0.10 -0.19 -0.07 0.15 -0.06 -0.07 -0.01 0.40 0.01 18 1 0.05 0.07 -0.02 0.08 0.43 0.04 -0.02 -0.18 -0.19 19 1 0.08 -0.39 -0.08 0.12 -0.23 -0.03 -0.10 -0.21 -0.17 20 1 0.30 0.09 0.20 0.21 -0.27 -0.15 -0.18 -0.07 -0.30 25 26 27 A A A Frequencies -- 1128.1824 1176.8875 1196.0899 Red. masses -- 2.3605 1.3282 1.1212 Frc consts -- 1.7702 1.0839 0.9451 IR Inten -- 1.2249 0.1693 0.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.05 -0.09 -0.03 -0.03 -0.04 -0.04 0.00 2 6 0.01 -0.06 0.02 0.02 -0.00 0.01 -0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.02 -0.00 0.03 -0.01 0.00 0.00 4 6 0.02 -0.00 0.01 0.02 0.00 0.03 0.01 -0.00 0.00 5 6 -0.01 0.06 0.02 -0.02 0.00 0.01 0.00 0.01 0.00 6 6 0.02 -0.20 -0.05 0.09 0.03 -0.03 0.04 0.04 0.00 7 6 0.03 0.09 0.07 -0.06 -0.01 0.01 -0.04 -0.02 -0.01 8 1 -0.02 -0.02 -0.16 0.03 0.21 -0.05 0.02 0.13 0.00 9 1 0.03 0.41 -0.18 0.09 -0.14 -0.01 0.05 -0.14 0.01 10 1 -0.08 -0.20 -0.04 0.09 -0.13 0.05 0.06 -0.03 0.03 11 1 0.24 -0.10 -0.26 0.14 0.04 -0.08 0.45 0.01 -0.26 12 1 -0.00 -0.05 0.04 -0.02 0.03 -0.30 0.00 -0.04 0.34 13 1 0.07 -0.14 0.03 0.44 -0.02 0.26 -0.22 -0.01 -0.12 14 1 -0.07 0.14 0.03 -0.44 0.02 0.26 0.22 0.01 -0.12 15 1 0.00 0.05 0.04 0.02 -0.03 -0.30 -0.00 0.04 0.34 16 6 -0.03 -0.09 0.07 0.06 0.01 0.01 0.04 0.02 -0.01 17 1 0.08 0.20 -0.04 -0.09 0.13 0.05 -0.06 0.03 0.03 18 1 0.02 0.02 -0.16 -0.03 -0.21 -0.05 -0.02 -0.13 0.00 19 1 -0.03 -0.41 -0.18 -0.09 0.14 -0.01 -0.05 0.14 0.01 20 1 -0.24 0.10 -0.26 -0.14 -0.04 -0.08 -0.45 -0.01 -0.26 28 29 30 B B A Frequencies -- 1215.5494 1327.7298 1333.2646 Red. masses -- 1.0990 1.2324 1.8947 Frc consts -- 0.9568 1.2801 1.9844 IR Inten -- 0.6983 2.2181 0.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 0.03 -0.05 -0.05 0.16 -0.01 0.07 2 6 0.03 -0.00 -0.04 0.01 0.01 0.00 -0.04 -0.02 -0.05 3 6 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.02 0.00 0.04 4 6 -0.03 0.01 -0.02 0.00 0.00 0.01 0.02 -0.00 0.04 5 6 0.03 -0.00 0.04 0.01 0.01 -0.00 0.04 0.02 -0.05 6 6 0.02 0.00 0.00 0.03 -0.05 0.05 -0.16 0.01 0.07 7 6 -0.01 0.00 0.00 -0.04 -0.01 -0.05 0.04 -0.02 -0.03 8 1 0.00 0.03 -0.00 0.02 0.13 0.06 0.00 -0.07 0.09 9 1 0.02 -0.01 -0.01 -0.01 -0.17 0.05 -0.12 -0.00 0.08 10 1 0.01 -0.01 0.01 0.07 0.11 0.02 -0.08 0.14 -0.05 11 1 0.11 -0.05 -0.02 -0.08 0.58 -0.27 0.34 0.16 -0.38 12 1 0.03 -0.06 0.54 0.01 -0.01 0.01 0.04 0.01 -0.27 13 1 -0.37 -0.01 -0.21 -0.03 -0.02 -0.01 0.17 -0.01 0.12 14 1 -0.37 -0.01 0.21 -0.03 -0.02 0.01 -0.17 0.01 0.12 15 1 0.03 -0.06 -0.54 0.01 -0.01 -0.01 -0.04 -0.01 -0.27 16 6 -0.01 0.00 -0.00 -0.04 -0.01 0.05 -0.04 0.02 -0.03 17 1 0.01 -0.01 -0.01 0.07 0.11 -0.02 0.08 -0.14 -0.05 18 1 0.00 0.03 0.00 0.02 0.13 -0.06 -0.00 0.07 0.09 19 1 0.02 -0.01 0.01 -0.01 -0.17 -0.05 0.12 0.00 0.08 20 1 0.11 -0.05 0.02 -0.08 0.58 0.27 -0.34 -0.16 -0.38 31 32 33 A B B Frequencies -- 1367.3756 1372.0511 1413.1255 Red. masses -- 1.3723 1.2869 1.4680 Frc consts -- 1.5117 1.4274 1.7272 IR Inten -- 0.8176 0.5741 1.0999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 -0.07 -0.00 -0.05 -0.05 -0.01 -0.08 2 6 0.01 -0.01 0.02 0.01 0.01 -0.05 0.03 0.02 0.07 3 6 -0.02 -0.00 -0.02 0.04 0.00 -0.02 -0.05 -0.00 0.01 4 6 0.02 0.00 -0.02 0.04 0.00 0.02 -0.05 -0.00 -0.01 5 6 -0.01 0.01 0.02 0.01 0.01 0.05 0.03 0.02 -0.07 6 6 0.04 -0.09 0.05 -0.07 -0.00 0.05 -0.05 -0.01 0.08 7 6 -0.03 0.00 -0.04 0.02 0.00 -0.01 0.01 0.05 -0.03 8 1 0.00 0.07 0.08 0.00 -0.03 0.05 -0.08 -0.21 0.13 9 1 0.01 -0.13 0.03 -0.06 0.02 0.04 -0.02 -0.18 0.17 10 1 0.10 0.07 0.03 -0.04 0.02 -0.03 0.03 -0.20 -0.05 11 1 -0.24 0.58 -0.17 0.41 -0.08 -0.25 0.30 -0.07 -0.13 12 1 -0.00 -0.01 -0.03 0.01 0.02 -0.34 0.04 -0.04 0.25 13 1 -0.09 -0.02 -0.08 -0.30 -0.01 -0.16 0.31 -0.01 0.18 14 1 0.09 0.02 -0.08 -0.30 -0.01 0.16 0.31 -0.01 -0.18 15 1 0.00 0.01 -0.03 0.01 0.02 0.34 0.04 -0.04 -0.25 16 6 0.03 -0.00 -0.04 0.02 0.00 0.01 0.01 0.05 0.03 17 1 -0.10 -0.07 0.03 -0.04 0.02 0.03 0.03 -0.20 0.05 18 1 -0.00 -0.07 0.08 0.00 -0.03 -0.05 -0.08 -0.21 -0.13 19 1 -0.01 0.13 0.03 -0.06 0.02 -0.04 -0.02 -0.18 -0.17 20 1 0.24 -0.58 -0.17 0.41 -0.08 0.25 0.30 -0.07 0.13 34 35 36 A B A Frequencies -- 1425.0172 1433.8312 1462.1746 Red. masses -- 1.2431 1.2906 1.6519 Frc consts -- 1.4873 1.5632 2.0808 IR Inten -- 0.0012 4.3458 0.1441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.03 0.00 -0.04 -0.01 0.02 0.03 2 6 0.01 0.00 0.03 0.02 0.01 0.04 -0.04 -0.01 -0.09 3 6 -0.03 -0.00 -0.01 -0.03 -0.00 0.01 0.13 0.00 0.00 4 6 0.03 0.00 -0.01 -0.03 -0.00 -0.01 -0.13 -0.00 0.00 5 6 -0.01 -0.00 0.03 0.02 0.01 -0.04 0.04 0.01 -0.09 6 6 0.00 0.01 -0.01 -0.03 0.00 0.04 0.01 -0.02 0.03 7 6 -0.00 -0.09 0.02 0.01 -0.08 0.01 -0.01 -0.03 -0.00 8 1 0.16 0.35 -0.09 0.15 0.31 -0.03 0.06 0.13 0.02 9 1 -0.08 0.32 -0.21 -0.13 0.32 -0.16 -0.05 0.11 -0.07 10 1 -0.06 0.37 0.07 -0.07 0.34 0.05 0.02 0.12 0.04 11 1 0.01 -0.00 -0.01 0.18 -0.06 -0.07 -0.09 0.09 0.03 12 1 -0.00 0.01 -0.12 0.03 -0.02 0.13 0.04 -0.06 0.46 13 1 -0.09 0.01 -0.07 0.18 -0.00 0.10 0.33 -0.01 0.26 14 1 0.09 -0.01 -0.07 0.18 -0.00 -0.10 -0.33 0.01 0.26 15 1 0.00 -0.01 -0.12 0.03 -0.02 -0.13 -0.04 0.06 0.46 16 6 0.00 0.09 0.02 0.01 -0.08 -0.01 0.01 0.03 -0.00 17 1 0.06 -0.37 0.07 -0.07 0.34 -0.05 -0.02 -0.12 0.04 18 1 -0.16 -0.35 -0.09 0.15 0.31 0.03 -0.06 -0.13 0.02 19 1 0.08 -0.32 -0.21 -0.13 0.32 0.16 0.05 -0.11 -0.07 20 1 -0.01 0.00 -0.01 0.18 -0.06 0.07 0.09 -0.09 0.03 37 38 39 B A B Frequencies -- 1522.4040 1524.8805 1528.2697 Red. masses -- 1.0440 1.0433 1.0599 Frc consts -- 1.4257 1.4294 1.4585 IR Inten -- 4.4978 7.3853 4.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.00 -0.02 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.02 7 6 -0.03 -0.00 -0.03 -0.01 -0.00 -0.03 -0.03 0.00 0.03 8 1 -0.05 -0.08 0.41 0.00 0.02 0.49 -0.11 -0.24 -0.27 9 1 0.02 0.20 -0.20 -0.17 0.23 -0.07 0.42 -0.10 -0.25 10 1 0.45 -0.05 0.18 0.36 -0.17 0.11 0.10 0.27 0.11 11 1 -0.01 -0.03 0.01 0.01 -0.07 0.01 0.07 0.00 -0.04 12 1 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.00 13 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 0.01 14 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 15 1 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.00 0.00 16 6 -0.03 -0.00 0.03 0.01 0.00 -0.03 -0.03 0.00 -0.03 17 1 0.45 -0.05 -0.18 -0.36 0.17 0.11 0.10 0.27 -0.11 18 1 -0.05 -0.08 -0.41 -0.00 -0.02 0.49 -0.11 -0.24 0.27 19 1 0.02 0.20 0.20 0.17 -0.23 -0.07 0.42 -0.10 0.25 20 1 -0.01 -0.03 -0.01 -0.01 0.07 0.01 0.07 0.00 0.04 40 41 42 A A B Frequencies -- 1528.6810 1659.0460 1723.7863 Red. masses -- 1.0564 7.1411 5.4845 Frc consts -- 1.4544 11.5806 9.6018 IR Inten -- 0.0008 1.6087 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 0.03 -0.02 -0.03 0.01 0.00 -0.05 2 6 -0.00 -0.00 -0.01 -0.16 0.03 0.33 -0.12 0.03 0.29 3 6 -0.00 0.00 0.00 0.28 -0.02 -0.25 0.16 -0.02 -0.28 4 6 0.00 -0.00 0.00 -0.28 0.02 -0.25 0.16 -0.02 0.28 5 6 0.00 0.00 -0.01 0.16 -0.03 0.33 -0.12 0.03 -0.29 6 6 -0.03 0.00 0.01 -0.03 0.02 -0.03 0.01 0.00 0.05 7 6 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 8 1 -0.13 -0.27 -0.07 -0.02 -0.05 0.03 0.00 -0.00 -0.02 9 1 0.39 -0.00 -0.31 0.01 -0.02 0.01 0.02 -0.00 -0.01 10 1 0.28 0.22 0.18 0.03 -0.04 0.00 -0.01 0.03 0.01 11 1 0.02 -0.01 -0.01 0.21 0.01 -0.20 -0.04 -0.07 0.12 12 1 0.00 0.00 -0.02 0.19 0.04 -0.24 -0.16 -0.05 0.26 13 1 0.01 0.00 0.01 0.18 0.01 -0.04 -0.42 -0.01 -0.00 14 1 -0.01 -0.00 0.01 -0.18 -0.01 -0.04 -0.42 -0.01 0.00 15 1 -0.00 -0.00 -0.02 -0.19 -0.04 -0.24 -0.16 -0.05 -0.26 16 6 0.03 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 17 1 -0.28 -0.22 0.18 -0.03 0.04 0.00 -0.01 0.03 -0.01 18 1 0.13 0.27 -0.07 0.02 0.05 0.03 0.00 -0.00 0.02 19 1 -0.39 0.00 -0.31 -0.01 0.02 0.01 0.02 -0.00 0.01 20 1 -0.02 0.01 -0.01 -0.21 -0.01 -0.20 -0.04 -0.07 -0.12 43 44 45 B A B Frequencies -- 3017.8334 3021.2993 3040.2023 Red. masses -- 1.0834 1.0833 1.0356 Frc consts -- 5.8135 5.8259 5.6395 IR Inten -- 24.9187 23.6088 47.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.03 0.03 -0.04 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.03 -0.03 -0.04 -0.03 -0.03 -0.04 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.03 -0.02 8 1 -0.02 0.01 0.00 -0.06 0.02 0.00 0.36 -0.13 -0.00 9 1 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 -0.18 -0.17 -0.24 10 1 0.00 0.00 -0.01 0.05 0.01 -0.10 -0.20 -0.07 0.44 11 1 0.36 0.33 0.51 0.36 0.32 0.50 -0.01 -0.00 -0.01 12 1 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.03 0.02 17 1 0.00 0.00 0.01 -0.05 -0.01 -0.10 -0.20 -0.07 -0.44 18 1 -0.02 0.01 -0.00 0.06 -0.02 0.00 0.36 -0.13 0.00 19 1 -0.03 -0.03 0.04 0.00 0.00 -0.00 -0.18 -0.17 0.24 20 1 0.36 0.33 -0.51 -0.36 -0.32 0.50 -0.01 -0.00 0.01 46 47 48 A B A Frequencies -- 3041.4675 3105.5414 3106.2454 Red. masses -- 1.0365 1.1016 1.1012 Frc consts -- 5.6493 6.2595 6.2599 IR Inten -- 28.6222 29.5930 29.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.03 -0.02 -0.04 0.02 0.05 -0.05 0.01 0.04 8 1 0.35 -0.13 -0.00 0.45 -0.17 0.01 0.47 -0.18 0.01 9 1 -0.19 -0.17 -0.24 -0.10 -0.09 -0.11 -0.09 -0.07 -0.09 10 1 -0.19 -0.07 0.43 0.19 0.08 -0.44 0.18 0.08 -0.43 11 1 0.05 0.05 0.07 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 12 1 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.03 -0.02 -0.04 0.02 -0.05 0.05 -0.01 0.04 17 1 0.19 0.07 0.43 0.19 0.08 0.44 -0.18 -0.08 -0.43 18 1 -0.35 0.13 -0.00 0.45 -0.17 -0.01 -0.47 0.18 0.01 19 1 0.19 0.17 -0.24 -0.10 -0.09 0.11 0.09 0.07 -0.09 20 1 -0.05 -0.05 0.07 0.00 -0.00 0.00 0.02 0.02 -0.03 49 50 51 A B B Frequencies -- 3122.2378 3122.3340 3161.1259 Red. masses -- 1.1026 1.1024 1.0837 Frc consts -- 6.3327 6.3322 6.3802 IR Inten -- 27.1752 26.3458 3.6335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.03 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.00 0.00 -0.00 8 1 0.30 -0.12 -0.01 0.32 -0.13 -0.01 0.01 -0.00 0.00 9 1 0.32 0.30 0.41 0.31 0.30 0.40 0.00 0.00 0.01 10 1 -0.08 -0.03 0.14 -0.07 -0.02 0.12 -0.00 -0.00 0.01 11 1 0.03 0.03 0.04 0.03 0.03 0.05 0.01 0.01 0.02 12 1 -0.02 0.00 -0.00 -0.02 0.00 -0.00 0.52 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.23 -0.04 0.42 14 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.23 -0.04 -0.42 15 1 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.52 0.00 0.00 16 6 0.05 0.01 -0.05 -0.05 -0.01 0.04 -0.00 0.00 0.00 17 1 0.08 0.03 0.14 -0.07 -0.02 -0.12 -0.00 -0.00 -0.01 18 1 -0.30 0.12 -0.01 0.32 -0.13 0.01 0.01 -0.00 -0.00 19 1 -0.32 -0.30 0.41 0.31 0.30 -0.40 0.00 0.00 -0.01 20 1 -0.03 -0.03 0.04 0.03 0.03 -0.05 0.01 0.01 -0.02 52 53 54 A B A Frequencies -- 3166.3003 3182.2319 3193.7291 Red. masses -- 1.0861 1.0961 1.0981 Frc consts -- 6.4156 6.5396 6.5990 IR Inten -- 4.6186 56.2740 29.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.05 0.00 -0.00 -0.04 -0.00 0.00 -0.03 0.00 0.00 3 6 -0.01 -0.00 -0.02 -0.02 -0.00 -0.04 -0.03 -0.00 -0.05 4 6 0.01 0.00 -0.02 -0.02 -0.00 0.04 0.03 0.00 -0.05 5 6 -0.05 -0.00 -0.00 -0.04 -0.00 -0.00 0.03 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.01 0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 12 1 0.62 0.00 -0.00 0.48 0.00 0.00 -0.33 -0.00 -0.00 13 1 -0.16 -0.03 0.29 0.24 0.05 -0.46 -0.30 -0.05 0.54 14 1 0.16 0.03 0.29 0.24 0.05 0.46 0.30 0.05 0.54 15 1 -0.62 -0.00 -0.00 0.48 0.00 -0.00 0.33 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 765.491776 789.959590 1103.674336 X 0.713589 -0.000000 0.700564 Y -0.700564 0.000000 0.713589 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11315 0.10964 0.07848 Rotational constants (GHZ): 2.35762 2.28460 1.63521 Zero-point vibrational energy 471163.2 (Joules/Mol) 112.61072 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.56 251.36 349.12 366.34 410.41 (Kelvin) 418.37 614.15 620.67 808.29 816.84 914.53 1037.34 1084.70 1154.60 1242.01 1337.21 1349.08 1409.22 1422.91 1441.94 1464.46 1470.47 1529.06 1583.57 1623.20 1693.28 1720.91 1748.90 1910.31 1918.27 1967.35 1974.08 2033.17 2050.28 2062.96 2103.74 2190.40 2193.96 2198.84 2199.43 2387.00 2480.14 4341.99 4346.98 4374.17 4375.99 4468.18 4469.19 4492.20 4492.34 4548.16 4555.60 4578.52 4595.06 Zero-point correction= 0.179457 (Hartree/Particle) Thermal correction to Energy= 0.187365 Thermal correction to Enthalpy= 0.188310 Thermal correction to Gibbs Free Energy= 0.148342 Sum of electronic and zero-point Energies= -311.868082 Sum of electronic and thermal Energies= -311.860174 Sum of electronic and thermal Enthalpies= -311.859229 Sum of electronic and thermal Free Energies= -311.899197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.574 30.901 84.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 26.614 Vibrational 115.796 24.940 17.554 Vibration 1 0.604 1.949 3.445 Vibration 2 0.627 1.874 2.384 Vibration 3 0.659 1.775 1.783 Vibration 4 0.665 1.755 1.698 Vibration 5 0.683 1.701 1.502 Vibration 6 0.687 1.691 1.469 Vibration 7 0.789 1.412 0.869 Vibration 8 0.792 1.402 0.854 Vibration 9 0.917 1.114 0.520 Vibration 10 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.585258D-68 -68.232653 -157.111489 Total V=0 0.204919D+15 14.311582 32.953635 Vib (Bot) 0.906114D-81 -81.042817 -186.607983 Vib (Bot) 1 0.204241D+01 0.310143 0.714130 Vib (Bot) 2 0.115175D+01 0.061357 0.141279 Vib (Bot) 3 0.807109D+00 -0.093068 -0.214297 Vib (Bot) 4 0.764844D+00 -0.116427 -0.268083 Vib (Bot) 5 0.672127D+00 -0.172549 -0.397308 Vib (Bot) 6 0.657370D+00 -0.182190 -0.419509 Vib (Bot) 7 0.409189D+00 -0.388076 -0.893579 Vib (Bot) 8 0.403461D+00 -0.394198 -0.907674 Vib (Bot) 9 0.276172D+00 -0.558820 -1.286730 Vib (Bot) 10 0.271696D+00 -0.565917 -1.303073 Vib (V=0) 0.317261D+02 1.501417 3.457141 Vib (V=0) 1 0.260272D+01 0.415428 0.956558 Vib (V=0) 2 0.175560D+01 0.244424 0.562808 Vib (V=0) 3 0.144943D+01 0.161198 0.371173 Vib (V=0) 4 0.141378D+01 0.150381 0.346264 Vib (V=0) 5 0.133771D+01 0.126361 0.290958 Vib (V=0) 6 0.132591D+01 0.122516 0.282103 Vib (V=0) 7 0.114609D+01 0.059220 0.136358 Vib (V=0) 8 0.114248D+01 0.057849 0.133202 Vib (V=0) 9 0.107120D+01 0.029871 0.068781 Vib (V=0) 10 0.106905D+01 0.028998 0.066771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.146221D+06 5.165009 11.892872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013239 0.000005554 0.000004131 2 6 -0.000060039 0.000011752 0.000001466 3 6 0.000030260 -0.000000734 0.000007352 4 6 -0.000012459 0.000005642 0.000027986 5 6 0.000038556 -0.000017675 -0.000044113 6 6 -0.000004081 -0.000003029 0.000014048 7 6 -0.000001155 -0.000024208 -0.000007625 8 1 -0.000005331 0.000008395 0.000005873 9 1 0.000000126 0.000002872 -0.000005661 10 1 0.000003189 0.000005311 0.000006719 11 1 -0.000008614 -0.000001834 0.000002994 12 1 -0.000008079 0.000001917 0.000013845 13 1 0.000004524 0.000003263 -0.000014742 14 1 -0.000014028 -0.000005883 -0.000004126 15 1 0.000016026 0.000000274 0.000001931 16 6 -0.000008000 0.000021684 -0.000010550 17 1 0.000003984 -0.000003334 0.000007519 18 1 0.000008776 -0.000007445 0.000000966 19 1 -0.000004240 -0.000004006 -0.000002507 20 1 0.000007348 0.000001484 -0.000005508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060039 RMS 0.000014648 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019656 RMS 0.000006640 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00302 0.00312 0.00357 0.00825 0.01209 Eigenvalues --- 0.01715 0.01807 0.02592 0.02606 0.04035 Eigenvalues --- 0.04099 0.04438 0.04615 0.04745 0.04771 Eigenvalues --- 0.04777 0.04856 0.05123 0.05438 0.10473 Eigenvalues --- 0.10893 0.11221 0.12179 0.12272 0.12526 Eigenvalues --- 0.12551 0.12639 0.14041 0.14944 0.15817 Eigenvalues --- 0.15919 0.17006 0.18465 0.18898 0.24138 Eigenvalues --- 0.25897 0.26449 0.28505 0.29284 0.32145 Eigenvalues --- 0.32505 0.32933 0.33450 0.33532 0.33802 Eigenvalues --- 0.33821 0.34600 0.34630 0.35543 0.35572 Eigenvalues --- 0.35831 0.35851 0.56147 0.57126 Angle between quadratic step and forces= 63.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019077 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86252 0.00000 0.00000 -0.00000 -0.00000 2.86252 R2 2.93564 0.00001 0.00000 0.00000 0.00000 2.93564 R3 2.91781 0.00001 0.00000 0.00003 0.00003 2.91784 R4 2.07791 -0.00000 0.00000 -0.00001 -0.00001 2.07790 R5 2.53836 0.00002 0.00000 0.00005 0.00005 2.53841 R6 2.05710 -0.00001 0.00000 -0.00005 -0.00005 2.05705 R7 2.76887 0.00001 0.00000 0.00000 0.00000 2.76887 R8 2.05571 -0.00000 0.00000 -0.00001 -0.00001 2.05570 R9 2.53836 0.00002 0.00000 0.00005 0.00005 2.53841 R10 2.05571 -0.00000 0.00000 -0.00001 -0.00001 2.05570 R11 2.86252 0.00000 0.00000 -0.00000 -0.00000 2.86252 R12 2.05710 -0.00001 0.00000 -0.00005 -0.00005 2.05705 R13 2.91781 0.00001 0.00000 0.00003 0.00003 2.91784 R14 2.07791 -0.00000 0.00000 -0.00001 -0.00001 2.07790 R15 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R16 2.07011 -0.00001 0.00000 -0.00002 -0.00002 2.07009 R17 2.07376 -0.00001 0.00000 -0.00003 -0.00003 2.07373 R18 2.07376 -0.00001 0.00000 -0.00003 -0.00003 2.07373 R19 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R20 2.07011 -0.00001 0.00000 -0.00002 -0.00002 2.07009 A1 1.95212 0.00001 0.00000 -0.00001 -0.00001 1.95211 A2 1.90859 -0.00000 0.00000 0.00004 0.00004 1.90863 A3 1.89772 -0.00000 0.00000 0.00005 0.00005 1.89776 A4 1.95432 0.00000 0.00000 0.00007 0.00007 1.95439 A5 1.87493 -0.00001 0.00000 -0.00011 -0.00011 1.87482 A6 1.87342 -0.00000 0.00000 -0.00005 -0.00005 1.87337 A7 2.11710 -0.00001 0.00000 -0.00013 -0.00013 2.11697 A8 2.05752 0.00002 0.00000 0.00017 0.00017 2.05769 A9 2.10553 -0.00000 0.00000 -0.00003 -0.00003 2.10550 A10 2.10647 0.00001 0.00000 0.00003 0.00003 2.10650 A11 2.10721 -0.00002 0.00000 -0.00013 -0.00013 2.10708 A12 2.06944 0.00001 0.00000 0.00009 0.00009 2.06954 A13 2.10647 0.00001 0.00000 0.00003 0.00003 2.10650 A14 2.06944 0.00001 0.00000 0.00009 0.00009 2.06954 A15 2.10721 -0.00002 0.00000 -0.00013 -0.00013 2.10708 A16 2.11710 -0.00001 0.00000 -0.00013 -0.00013 2.11697 A17 2.10553 -0.00000 0.00000 -0.00003 -0.00003 2.10550 A18 2.05752 0.00002 0.00000 0.00017 0.00017 2.05769 A19 1.95212 0.00001 0.00000 -0.00001 -0.00001 1.95211 A20 1.95432 0.00000 0.00000 0.00007 0.00007 1.95439 A21 1.87493 -0.00001 0.00000 -0.00011 -0.00011 1.87482 A22 1.90859 -0.00000 0.00000 0.00004 0.00004 1.90863 A23 1.89772 -0.00000 0.00000 0.00005 0.00005 1.89776 A24 1.87342 -0.00000 0.00000 -0.00005 -0.00005 1.87337 A25 1.93951 -0.00001 0.00000 -0.00008 -0.00008 1.93943 A26 1.93138 0.00000 0.00000 0.00001 0.00001 1.93139 A27 1.93350 -0.00000 0.00000 -0.00002 -0.00002 1.93348 A28 1.88271 0.00000 0.00000 0.00002 0.00002 1.88272 A29 1.88474 0.00001 0.00000 0.00006 0.00006 1.88480 A30 1.89016 0.00000 0.00000 0.00001 0.00001 1.89017 A31 1.93350 -0.00000 0.00000 -0.00002 -0.00002 1.93348 A32 1.93951 -0.00001 0.00000 -0.00008 -0.00008 1.93943 A33 1.93138 0.00000 0.00000 0.00001 0.00001 1.93139 A34 1.88474 0.00001 0.00000 0.00006 0.00006 1.88480 A35 1.89016 0.00000 0.00000 0.00001 0.00001 1.89017 A36 1.88271 0.00000 0.00000 0.00002 0.00002 1.88272 D1 0.50615 -0.00000 0.00000 0.00016 0.00016 0.50630 D2 -2.71857 0.00000 0.00000 0.00027 0.00027 -2.71830 D3 -1.66888 -0.00001 0.00000 0.00005 0.00005 -1.66884 D4 1.38958 -0.00000 0.00000 0.00016 0.00016 1.38974 D5 2.57377 -0.00000 0.00000 0.00005 0.00005 2.57382 D6 -0.65095 -0.00000 0.00000 0.00017 0.00017 -0.65078 D7 -0.69209 -0.00001 0.00000 -0.00034 -0.00034 -0.69243 D8 1.45726 -0.00000 0.00000 -0.00024 -0.00024 1.45701 D9 -2.77321 -0.00001 0.00000 -0.00033 -0.00033 -2.77354 D10 1.45726 -0.00000 0.00000 -0.00024 -0.00024 1.45701 D11 -2.67658 0.00000 0.00000 -0.00015 -0.00015 -2.67673 D12 -0.62387 -0.00000 0.00000 -0.00023 -0.00023 -0.62410 D13 -2.77321 -0.00001 0.00000 -0.00033 -0.00033 -2.77354 D14 -0.62387 -0.00000 0.00000 -0.00023 -0.00023 -0.62410 D15 1.42885 -0.00000 0.00000 -0.00032 -0.00032 1.42853 D16 -3.06999 0.00000 0.00000 -0.00002 -0.00002 -3.07001 D17 -0.97475 0.00000 0.00000 -0.00001 -0.00001 -0.97476 D18 1.11652 0.00000 0.00000 -0.00004 -0.00004 1.11648 D19 1.03945 -0.00001 0.00000 -0.00009 -0.00009 1.03936 D20 3.13469 -0.00000 0.00000 -0.00008 -0.00008 3.13461 D21 -1.05723 -0.00001 0.00000 -0.00011 -0.00011 -1.05733 D22 -1.01416 0.00000 0.00000 0.00003 0.00003 -1.01414 D23 1.08108 0.00000 0.00000 0.00004 0.00004 1.08111 D24 -3.11084 0.00000 0.00000 0.00001 0.00001 -3.11083 D25 -0.05677 0.00000 0.00000 0.00013 0.00013 -0.05664 D26 3.07216 0.00000 0.00000 0.00020 0.00020 3.07236 D27 -3.11296 -0.00000 0.00000 0.00000 0.00000 -3.11296 D28 0.01596 0.00000 0.00000 0.00007 0.00007 0.01603 D29 -0.19685 -0.00000 0.00000 -0.00029 -0.00029 -0.19713 D30 2.95714 -0.00000 0.00000 -0.00035 -0.00035 2.95679 D31 2.95714 -0.00000 0.00000 -0.00035 -0.00035 2.95679 D32 -0.17205 -0.00001 0.00000 -0.00042 -0.00042 -0.17247 D33 -0.05677 0.00000 0.00000 0.00013 0.00013 -0.05664 D34 -3.11296 -0.00000 0.00000 0.00000 0.00000 -3.11296 D35 3.07216 0.00000 0.00000 0.00020 0.00020 3.07236 D36 0.01596 0.00000 0.00000 0.00007 0.00007 0.01603 D37 0.50615 -0.00000 0.00000 0.00016 0.00016 0.50630 D38 -1.66888 -0.00001 0.00000 0.00005 0.00005 -1.66884 D39 2.57377 -0.00000 0.00000 0.00005 0.00005 2.57382 D40 -2.71857 0.00000 0.00000 0.00027 0.00027 -2.71830 D41 1.38958 -0.00000 0.00000 0.00016 0.00016 1.38974 D42 -0.65095 -0.00000 0.00000 0.00017 0.00017 -0.65078 D43 3.13469 -0.00000 0.00000 -0.00008 -0.00008 3.13461 D44 -1.05723 -0.00001 0.00000 -0.00011 -0.00011 -1.05733 D45 1.03945 -0.00001 0.00000 -0.00009 -0.00009 1.03936 D46 -0.97475 0.00000 0.00000 -0.00001 -0.00001 -0.97476 D47 1.11652 0.00000 0.00000 -0.00004 -0.00004 1.11648 D48 -3.06999 0.00000 0.00000 -0.00002 -0.00002 -3.07001 D49 1.08108 0.00000 0.00000 0.00004 0.00004 1.08111 D50 -3.11084 0.00000 0.00000 0.00001 0.00001 -3.11083 D51 -1.01416 0.00000 0.00000 0.00003 0.00003 -1.01414 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.116455D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5535 -DE/DX = 0.0 ! ! R3 R(1,16) 1.544 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4652 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,7) 1.544 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0961 -DE/DX = 0.0 ! ! R16 R(7,9) 1.0955 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0974 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R19 R(16,18) 1.0961 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8483 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.3542 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7311 -DE/DX = 0.0 ! ! A4 A(6,1,16) 111.9743 -DE/DX = 0.0 ! ! A5 A(6,1,20) 107.4254 -DE/DX = 0.0 ! ! A6 A(16,1,20) 107.3392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3011 -DE/DX = 0.0 ! ! A8 A(1,2,15) 117.8871 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.638 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6917 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.7341 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.5703 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6917 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.5703 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.7341 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3011 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.638 -DE/DX = 0.0 ! ! A18 A(6,5,12) 117.8871 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.8483 -DE/DX = 0.0 ! ! A20 A(1,6,7) 111.9743 -DE/DX = 0.0 ! ! A21 A(1,6,11) 107.4254 -DE/DX = 0.0 ! ! A22 A(5,6,7) 109.3542 -DE/DX = 0.0 ! ! A23 A(5,6,11) 108.7311 -DE/DX = 0.0 ! ! A24 A(7,6,11) 107.3392 -DE/DX = 0.0 ! ! A25 A(6,7,8) 111.1256 -DE/DX = 0.0 ! ! A26 A(6,7,9) 110.6597 -DE/DX = 0.0 ! ! A27 A(6,7,10) 110.7813 -DE/DX = 0.0 ! ! A28 A(8,7,9) 107.8711 -DE/DX = 0.0 ! ! A29 A(8,7,10) 107.9878 -DE/DX = 0.0 ! ! A30 A(9,7,10) 108.298 -DE/DX = 0.0 ! ! A31 A(1,16,17) 110.7813 -DE/DX = 0.0 ! ! A32 A(1,16,18) 111.1256 -DE/DX = 0.0 ! ! A33 A(1,16,19) 110.6597 -DE/DX = 0.0 ! ! A34 A(17,16,18) 107.9878 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.298 -DE/DX = 0.0 ! ! A36 A(18,16,19) 107.8711 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -155.7626 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -95.62 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 79.6173 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 147.4661 -DE/DX = 0.0 ! ! D6 D(20,1,2,15) -37.2966 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -39.6538 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 83.4946 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -158.8935 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) 83.4946 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) -153.357 -DE/DX = 0.0 ! ! D12 D(16,1,6,11) -35.7451 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -158.8935 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -35.7451 -DE/DX = 0.0 ! ! D15 D(20,1,6,11) 81.8668 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -175.8973 -DE/DX = 0.0 ! ! D17 D(2,1,16,18) -55.849 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 63.9718 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 59.5562 -DE/DX = 0.0 ! ! D20 D(6,1,16,18) 179.6045 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) -60.5747 -DE/DX = 0.0 ! ! D22 D(20,1,16,17) -58.1072 -DE/DX = 0.0 ! ! D23 D(20,1,16,18) 61.9411 -DE/DX = 0.0 ! ! D24 D(20,1,16,19) -178.2382 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -3.2525 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 176.0216 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -178.3596 -DE/DX = 0.0 ! ! D28 D(15,2,3,14) 0.9145 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -11.2786 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 169.4319 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 169.4319 -DE/DX = 0.0 ! ! D32 D(14,3,4,13) -9.8576 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -3.2525 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -178.3596 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.0216 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.9145 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 29.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -95.62 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 147.4661 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -155.7626 -DE/DX = 0.0 ! ! D41 D(12,5,6,7) 79.6173 -DE/DX = 0.0 ! ! D42 D(12,5,6,11) -37.2966 -DE/DX = 0.0 ! ! D43 D(1,6,7,8) 179.6045 -DE/DX = 0.0 ! ! D44 D(1,6,7,9) -60.5747 -DE/DX = 0.0 ! ! D45 D(1,6,7,10) 59.5562 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) -55.849 -DE/DX = 0.0 ! ! D47 D(5,6,7,9) 63.9718 -DE/DX = 0.0 ! ! D48 D(5,6,7,10) -175.8973 -DE/DX = 0.0 ! ! D49 D(11,6,7,8) 61.9411 -DE/DX = 0.0 ! ! D50 D(11,6,7,9) -178.2382 -DE/DX = 0.0 ! ! D51 D(11,6,7,10) -58.1072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111869D+00 0.284344D+00 0.948469D+00 x -0.499453D-01 -0.126948D+00 -0.423454D+00 y -0.137691D-01 -0.349977D-01 -0.116740D+00 z -0.991497D-01 -0.252013D+00 -0.840626D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.788020D+02 0.116773D+02 0.129927D+02 aniso 0.284549D+02 0.421658D+01 0.469158D+01 xx 0.859124D+02 0.127309D+02 0.141650D+02 yx -0.590449D+01 -0.874955D+00 -0.973518D+00 yy 0.631708D+02 0.936095D+01 0.104155D+02 zx 0.267359D+01 0.396184D+00 0.440815D+00 zy 0.664349D+01 0.984464D+00 0.109536D+01 zz 0.873227D+02 0.129399D+02 0.143976D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00298842 -0.02089311 -0.04496037 6 -1.35994317 0.30408900 -2.54437390 6 -0.07539298 0.57717597 -4.71661121 6 2.69062546 0.70286641 -4.71661121 6 3.97517565 0.97595338 -2.54437390 6 2.61822090 1.30093548 -0.04496037 6 2.40752309 4.14355985 0.57850518 1 4.27154175 5.04669293 0.58441685 1 1.23576282 5.11424318 -0.82509644 1 1.55329475 4.42567209 2.44697396 1 3.75869748 0.42131647 1.45279607 1 6.02724526 1.11952211 -2.55089985 1 3.67977009 0.59253891 -6.51532207 1 -1.06453761 0.68750347 -6.51532207 1 -3.41201278 0.16052026 -2.55089985 6 0.20770939 -2.86351747 0.57850518 1 1.06193773 -3.14562971 2.44697396 1 -1.65630927 -3.76665055 0.58441685 1 1.37946966 -3.83420080 -0.82509644 1 -1.14346500 0.85872590 1.45279607 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111869D+00 0.284344D+00 0.948469D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111869D+00 0.284344D+00 0.948469D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.788020D+02 0.116773D+02 0.129927D+02 aniso 0.284549D+02 0.421658D+01 0.469158D+01 xx 0.845197D+02 0.125245D+02 0.139354D+02 yx 0.768641D+01 0.113901D+01 0.126732D+01 yy 0.622942D+02 0.923105D+01 0.102709D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.895921D+02 0.132762D+02 0.147717D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\09-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H12\\0,1\C,0.0088858104,0.013941805,0.0204320163\C,-0.03779138 08,0.0270611677,1.5344349687\C,1.0875485351,0.0053907198,2.2675360563\ C,2.3985279469,-0.1032283374,1.6222320554\C,2.4974564345,-0.4078645421 ,0.317737258\C,1.2697726381,-0.7203304356,-0.512752585\C,1.0665818351, -2.2498611736,-0.5702377512\H,1.9612704912,-2.7530609705,-0.954574191\ 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HOURS ARE LOST. Job cpu time: 0 days 0 hours 11 minutes 17.9 seconds. Elapsed time: 0 days 0 hours 11 minutes 17.4 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 15:01:26 2019.